ChemSpider 2D Image | 4-[(2E)-2-Benzylidenehydrazino]-N-(2-chlorophenyl)-4-oxobutanamide | C17H16ClN3O2

4-[(2E)-2-Benzylidenehydrazino]-N-(2-chlorophenyl)-4-oxobutanamide

  • Molecular FormulaC17H16ClN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5268082

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(2E)-2-Benzylidenehydrazino]-N-(2-chlorophenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-[(2E)-2-Benzylidènehydrazino]-N-(2-chlorophényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-[(2E)-2-Benzylidenhydrazino]-N-(2-chlorphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-[(1E)-phenylmethylene]hydrazide [ACD/Index Name]
N-(2-chlorophenyl)-3-{N'-[(E)-phenylmethylidene]hydrazinecarbonyl}propanamide
3-(Benzylidene-hydrazinocarbonyl)-N-(2-chloro-phenyl)-propionamide
356765-07-6 [RN]
4-[(2E)-2-benzylidenehydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, (phenylmethylene)hydrazide
butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, [(1E)-phenylmethylene]hydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40388676 [DBID]

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

    No predicted properties have been calculated for this compound.

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-012  (Modified Grain method)
    Subcooled liquid VP: 9.83E-010 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):  278.1
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -10.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7464
   Biowin2 (Non-Linear Model)     :   0.6901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2316  (months      )
   Biowin4 (Primary Survey Model) :   3.4169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6897
 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):  1.31E-007 Pa (9.83E-010 mm Hg)
  Log Koa (Koawin est  ): 12.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  0.998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1551 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.067 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+004
      Log Koc:  4.152 

 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 = 0.625 (BCF = 4.214)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.365E+009  hours   (1.402E+008 days)
    Half-Life from Model Lake : 3.671E+010  hours   (1.529E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00372         12.1         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0884          1.3e+004     0          
     Persistence Time: 1.64e+003 hr

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