ChemSpider 2D Image | N'-[(E)-(2-Chlorophenyl)methylene]-2-methylbenzohydrazide | C15H13ClN2O

N'-[(E)-(2-Chlorophenyl)methylene]-2-methylbenzohydrazide

  • Molecular FormulaC15H13ClN2O
  • Average mass272.729 Da
  • Monoisotopic mass272.071655 Da
  • ChemSpider ID7838957

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-methyl-, 2-[(1E)-(2-chlorophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Chlorophenyl)methylene]-2-methylbenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Chlorophényl)méthylène]-2-méthylbenzohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(2-Chlorphenyl)methylen]-2-methylbenzohydrazid [German] [ACD/IUPAC Name]
1379764-82-5 [RN]
2-Methyl-benzoic acid (2-chloro-benzylidene)-hydrazide
benzoic acid, 2-methyl-, [(1E)-(2-chlorophenyl)methylene]hydrazide
benzoic acid, 2-methyl-, [(2-chlorophenyl)methylene]hydrazide
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD00554490
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1564/0068164 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.586
    Molar Refractivity: 78.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.15
    ACD/KOC (pH 5.5): 2361.87
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.14
    ACD/KOC (pH 7.4): 2361.80
    Polar Surface Area: 41 Å2
    Polarizability: 30.9±0.5 10-24cm3
    Surface Tension: 41.8±7.0 dyne/cm
    Molar Volume: 232.2±7.0 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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  30.28
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9457 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4900
   Biowin2 (Non-Linear Model)     :   0.0909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0044
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  0.000136 Pa (1.02E-006 mm Hg)
  Log Koa (Koawin est  ): 11.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0221 
       Octanol/air (Koa) model:  0.0267 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.443 
       Mackay model           :  0.638 
       Octanol/air (Koa) model:  0.681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8668 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.02E+004
      Log Koc:  4.305 

 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 = 1.793 (BCF = 62.1)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.473E+006  hours   (1.03E+005 days)
    Half-Life from Model Lake : 2.698E+007  hours   (1.124E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00591         18.5         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.479           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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