Inherent Properties, Identifiers and References
ChemSpider ID: 69248
Empirical Formula: C8H10N2O2
Molecular Weight: 166.1772
Nominal Mass: 166 Da
Average Mass: 166.1772 Da
Monoisotopic Mass: 166.074228 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 4-methoxybenzohydrazide
SMILES: O=C(c1ccc(OC)cc1)NN
InChI: InChI=1/C8H10N2O2/c1-12-7-4-2-6(3-5-7)8(11)10-9/h2-5H,9H2,1H3,(H,​10,11)
InChIKey: REKQLYUAUXYJSZ-UHFFFAOYAC
(Details...) Original Reference(s)
Data Source External ID(s)
Molbank Molbank 2006 Page M477
Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: 135-137
  • miscellaneous
    • Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.
(Details...) Names and Synonyms

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

4-methoxy​benzene-1​-carbohyd​razide

(4-Methox​ybenzoyl)​hydrazide

(4-Methox​ybenzoyl)​hydrazine

(p-Methox​ybenzoyl)​hydrazine

221-952-5 [EINECS/ELINCS]

3290-99-1 [RN]

4-10-00-0​0454 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

4MeOPhCON2

4-Methoxy​benzhydra​zide

4-Methoxy​benzhydra​zide, 98%

More...
(Details...) Database ID(s)

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

558346_AL​DRICH

AIDS009024

AIDS-0090​24

BRN 03890​17

NSC 76223

NSC76223

ZINC00152​536

(Details...) Predicted Properties
LogP: ACD/LogP: 0.25
XLogP: 0.30
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.25 ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 32.4 ACD/KOC (pH 7.4): 32.58
#H bond acceptors: 4 #H bond donors: 3
#Freely Rotating Bonds: 3 Polar Surface Area: 32.78 Å2
Index of Refraction: 1.558 Molar Refractivity: 45.45 cm3
Molar Volume: 140.9 cm3 Polarizability: 18.02 10-24cm3
Surface Tension: 45.6 dyne/cm Density: 1.178 g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.46
    Log Kow (Exper. database match) =  0.25
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000141 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):  1920
       log Kow used: 0.25 (expkow database)
       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:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.629E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (exp database)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.900
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8003
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0733
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5528
 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):  0.0188 Pa (0.000141 mm Hg)
  Log Koa (Koawin est  ): 10.900
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00016 
       Octanol/air (Koa) model:  0.0195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00573 
       Mackay model           :  0.0126 
       Octanol/air (Koa) model:  0.609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9325 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00917 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.92
      Log Koc:  1.851 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  5.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+009  hours   (5.749E+007 days)
    Half-Life from Model Lake : 1.505E+010  hours   (6.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.28e-005       9.9          1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr