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Search term: C16H14O4
Found by empirical formula
Inherent Properties, Identifiers and References
ChemSpider ID: 9797
Empirical Formula: C16H14O4
Molecular Weight: 270.28
Nominal Mass: 270 Da
Average Mass: 270.28 Da
Monoisotopic Mass: 270.089209 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
SMILES: O=C/3Oc2c(OC\C=C(/C)C)c1occc1cc2\C=C\3
InChI: InChI=1/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17​)20-15(11)16/h3-6,8-9H,7H2,1-2H3
InChIKey: OLOOJGVNMBJLLR-UHFFFAOYAQ
(Details...) Original Reference(s)
Data Source External ID(s)
Molbank Molbank 2004 Page M382
Disclaimer (Details...) Supplemental Information

User Data

  • miscellaneous
    • Source: Angelica & other Umbelliferaceae.
    • Drug Status: experimental
    • Chemical Class: coumarin
(Details...) Names and Synonyms

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

207-581-1 [EINECS/ELINCS]

482-44-0 [RN]

6-Hydroxy​-7-(3-met​hyl-2-but​enyloxy)-​5-benzofu​ranacryli​c Acid d-​Lactone

7H-Furo[3​,2-g][1]b​enzopyran​-7-one, 9​-((3-meth​yl-2-bute​nyl)oxy)-

7H-Furo[3​,2-g][1]b​enzopyran​-7-one, 9​-[(3-meth​yl-2-bute​nyl)oxy]-

9-(3-Meth​ylbut-2-e​nyloxy)fu​ro[3,2-g]​chromen-7​-one

9-[(3-Met​hyl-2-but​enyl)oxy]​-7H-furo[​3,2-g][1]​benzopyra​n-7-one

9-[(3-met​hylbut-2-​en-1-yl)o​xy]-7H-fu​ro[3,2-g]​chromen-7​-one

imperator​in [Wiki]

5-Benzofu​ranacryli​c acid, 6​-hydroxy-​7-((3-met​hyl-2-but​enyl)oxy)​-, delta-​lactone

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(Details...) Database ID(s)

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

AI3-61725

AIDS071128

AIDS-0711​28

C09269

CCRIS 4346

DivK1c_00​6851

HSDB 3497

KBio1_001​795

KBio2_001​235

KBio2_003​803

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(Details...) Predicted Properties
LogP: ACD/LogP: 3.81
XLogP: 2.90
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 3.81 ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 5.5): 463.58 ACD/BCF (pH 7.4): 463.58
ACD/KOC (pH 5.5): 2818.48 ACD/KOC (pH 7.4): 2818.48
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 3 Polar Surface Area: 48.67 Å2
Index of Refraction: 1.606 Molar Refractivity: 75.01 cm3
Molar Volume: 217.4 cm3 Polarizability: 29.73 10-24cm3
Surface Tension: 46.7 dyne/cm Density: 1.242 g/cm3
Flash Point: 224.9 °C Enthalpy of Vaporization: 70.68 kJ/mol
Boiling Point: 448.3 °C at 760 mmHg Vapour Pressure: 3.13E-08 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 2.8E-006 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):  7.782
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9937 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9250
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7639  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.3557
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5459
 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):  0.000373 Pa (2.8E-006 mm Hg)
  Log Koa (Koawin est  ): 9.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00804 
       Octanol/air (Koa) model:  0.000406 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.225 
       Mackay model           :  0.391 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.4206 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6330
      Log Koc:  3.801 

 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 = 2.338 (BCF = 217.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7463  hours   (311 days)
    Half-Life from Model Lake : 8.156E+004  hours   (3398 days)

 Removal In Wastewater Treatment:
    Total removal:              27.40  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.10  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0179          0.414        1000       
   Water     17.1            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  3.51            8.1e+003     0          
     Persistence Time: 1.09e+003 hr