ChemSpider 2D Image | N-{3-[(1E)-N-(4-Chlorobenzoyl)ethanehydrazonoyl]phenyl}-2-methylpropanamide | C19H20ClN3O2

N-{3-[(1E)-N-(4-Chlorobenzoyl)ethanehydrazonoyl]phenyl}-2-methylpropanamide

  • Molecular FormulaC19H20ClN3O2
  • Average mass357.834 Da
  • Monoisotopic mass357.124420 Da
  • ChemSpider ID7891717
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 4-chloro-, 2-[(1E)-1-[3-[(2-methyl-1-oxopropyl)amino]phenyl]ethylidene]hydrazide [ACD/Index Name]
N-(3-{(1E)-1-[2-(4-chlorobenzoyl)hydrazinylidene]ethyl}phenyl)-2-methylpropanamide
N-{3-[(1E)-N-(4-Chlorbenzoyl)ethanehydrazonoyl]phenyl}-2-methylpropanamid [German] [ACD/IUPAC Name]
N-{3-[(1E)-N-(4-Chlorobenzoyl)ethanehydrazonoyl]phenyl}-2-methylpropanamide [ACD/IUPAC Name]
N-{3-[(1E)-N-(4-Chlorobenzoyl)ethanehydrazonoyl]phényl}-2-méthylpropanamide [French] [ACD/IUPAC Name]
445005-97-0 [RN]
4-chloro-N-[(E)-1-[3-(2-methylpropanoylamino)phenyl]ethylideneamino]benzamide
c19h20cln3o2
MFCD02607336
N-(3-{(1E)-2-[(4-chlorophenyl)carbonylamino]-1-methyl-2-azavinyl}phenyl)-2-methylpropanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708347 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 381.41
ACD/KOC (pH 5.5): 2451.09
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 381.40
ACD/KOC (pH 7.4): 2451.04
Polar Surface Area: 71 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 41.9±7.0 dyne/cm
Molar Volume: 296.8±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  0.6558
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.335E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6049
   Biowin2 (Non-Linear Model)     :   0.1983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1476  (months      )
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2033
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3021
 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):  6.04E-008 Pa (4.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.7 
       Octanol/air (Koa) model:  159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7887 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.39E+004
      Log Koc:  4.143 

 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 = 2.841 (BCF = 694.2)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.384E+008  hours   (3.076E+007 days)
    Half-Life from Model Lake : 8.055E+009  hours   (3.356E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.0176          6.98         1000       
   Water     7.87            1.44e+003    1000       
   Soil      82.3            2.88e+003    1000       
   Sediment  9.79            1.3e+004     0          
     Persistence Time: 2.93e+003 hr




                    

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