InChI=1/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3

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Search term: STJWVOQLJPNAQL
Found by InChIKey (skeleton match)

Inherent Properties, Identifiers and References

ChemSpider ID:	14705
Empirical Formula:	C₉H₂₂O₆P₂
Molecular Weight:	288.2149
Nominal Mass:	288 Da
Average Mass:	288.2149 Da
Monoisotopic Mass:	288.08916 Da

Systematic Name:

1-(diethoxyphosphorylmethyl-ethoxy-phosphoryl)oxyethane

SMILES:

O=P(OCC)(OCC)CP(=O)(OCC)OCC

InChI:

InChI=1/C9H22O6P2/c1-5-12-16(10,13-6-2)9-17(11,14-7-3)15-8-4/h5-9H2,1-4H3

InChIKey:

STJWVOQLJPNAQL-UHFFFAOYAV

Original Reference(s)

Data Source	External ID(s)
Molbank	Molecules 2000 Volume 5 Page M131

Disclaimer (Details...)

Supplemental Information

Links & References

Didier Villemin and Fr?d?ric Thibault. Methane-diphosphonic Acid Tetraethyl Ester, Molecules 2000 Volume 5 Page M131

User Data

experimental physchem properties

Boiling Point: 151-153/1.2mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: >110(230F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.162

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4400

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

miscellaneous

Safety: CAUTION: May irritate eyes, skin, and respiratory tract

See Chemical Safety

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1660-94-2 [RN]

216-764-5 [EINECS/ELINCS]

4-01-00-03071 (Beilstein Handbook Reference) [Beilstein]

Bis(diethoxyphosphinyl)methane

Methylenebis (diethoxyphosphine oxide)

Methylenebis (diethylphosphonate)

Methylenebis(diethoxyphosphine oxide)

Methylenebis(diethylphosphonate)

Methylenebisphosphonic acid, tetraethyl ester

Methylenedi(phosphonic acid) tetraethyl ester

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

359181_ALDRICH

BRN 1813241

NSC 133889

NSC133889

ZINC01720920

Predicted Properties

LogP:	ACD/LogP: 0.50 XLogP: 0.60 ALOGPS: 1.16	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.49	ACD/LogD (pH 7.4):	0.49
ACD/BCF (pH 5.5):	1.4	ACD/BCF (pH 7.4):	1.4
ACD/KOC (pH 5.5):	44.26	ACD/KOC (pH 7.4):	44.26
#H bond acceptors:	6	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	90.68 Å²
Index of Refraction:	1.427	Molar Refractivity:	64.47 cm³
Molar Volume:	250.8 cm³	Polarizability:	25.55 10^-24cm³
Surface Tension:	35.6 dyne/cm	Density:	1.148 g/cm³
Flash Point:	185.9 °C	Enthalpy of Vaporization:	53.92 kJ/mol
Boiling Point:	319.9 °C at 760 mmHg	Vapour Pressure:	0.000616 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-005  (Modified Grain method)
    BP  (exp database):  171-174 @ 11 mm Hg deg C
    Subcooled liquid VP: 9.72E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  450.3
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -8.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6103
   Biowin2 (Non-Linear Model)     :   0.2527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5622  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1034
   Biowin6 (MITI Non-Linear Model):   0.0274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6477
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.013 Pa (9.72E-005 mm Hg)
  Log Koa (Koawin est  ): 10.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000231 
       Octanol/air (Koa) model:  0.00525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00829 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1911 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1421
      Log Koc:  3.152 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.656 (BCF = 4.529)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.511E+007  hours   (6.294E+005 days)
    Half-Life from Model Lake : 1.648E+008  hours   (6.866E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000693        3.28         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.3e+003 hr