ChemSpider 2D Image | o-toluohydrazide | C8H10N2O

o-toluohydrazide

  • Molecular FormulaC8H10N2O
  • Average mass150.178 Da
  • Monoisotopic mass150.079315 Da
  • ChemSpider ID74105

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Methylbenzohydrazid [German] [ACD/IUPAC Name]
2-Methylbenzohydrazide [ACD/IUPAC Name]
2-Méthylbenzohydrazide [French] [ACD/IUPAC Name]
7658-80-2 [RN]
Benzoic acid, 2-methyl-, hydrazide [ACD/Index Name]
benzoylhydrazine, O-methyl
MFCD00014756 [MDL number]
o-Toluic acid hydrazide
o-toluic hydrazide
o-toluohydrazide
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6CDR3O391Q [DBID]
AI3-32878 [DBID]
CCRIS 4693 [DBID]
NSC 61566 [DBID]
NSC61566 [DBID]
ZINC00396298 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.568
Molar Refractivity: 43.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.86
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.98
Polar Surface Area: 55 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 133.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.19
    Log Kow (Exper. database match) =  0.22
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000276 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):  2407
       log Kow used: 0.22 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7249e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (exp database)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7307
   Biowin2 (Non-Linear Model)     :   0.8105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5625  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0333
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0826
 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):  0.0368 Pa (0.000276 mm Hg)
  Log Koa (Koawin est  ): 9.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-005 
       Octanol/air (Koa) model:  0.000977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00294 
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  0.0725 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2762 E-12 cm3/molecule-sec
      Half-Life =     1.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.490 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00471 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.7
      Log Koc:  2.217 

 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: 0.22 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.034E+007  hours   (2.931E+006 days)
    Half-Life from Model Lake : 7.674E+008  hours   (3.197E+007 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       0.000239        25           1000       
   Water     38.1            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 585 hr

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