ChemSpider 2D Image | N-(4-Chloro-2-methylphenyl)-4-{(2E)-2-[(2Z)-3-(4-isopropylphenyl)-2-methyl-2-propen-1-ylidene]hydrazino}-4-oxobutanamide | C24H28ClN3O2

N-(4-Chloro-2-methylphenyl)-4-{(2E)-2-[(2Z)-3-(4-isopropylphenyl)-2-methyl-2-propen-1-ylidene]hydrazino}-4-oxobutanamide

  • Molecular FormulaC24H28ClN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5264642

  • Double-bond stereo - Double-bond stereo

More details:

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

Butanoic acid, 4-[(4-chloro-2-methylphenyl)amino]-4-oxo-, 2-[(1E,2Z)-2-methyl-3-[4-(1-methylethyl)phenyl]-2-propen-1-ylidene]hydrazide [ACD/Index Name]
N-(4-Chlor-2-methylphenyl)-4-{(2E)-2-[(2Z)-3-(4-isopropylphenyl)-2-methyl-2-propen-1-yliden]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)-4-{(2E)-2-[(2Z)-3-(4-isopropylphenyl)-2-methyl-2-propen-1-ylidene]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)-4-{(2E)-2-[(2Z)-3-(4-isopropylphényl)-2-méthyl-2-propén-1-ylidène]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
325999-74-4 [RN]
ARAIVNJUPJCTMK-XHDRYZQBSA-N
N-(4-Chloro-2-methyl-phenyl)-3-[3-(4-isopropyl-phenyl)-2-methyl-allylidene-hydrazinocarbonyl]-propionamide
N-(4-chloro-2-methylphenyl)-4-[(2E)-2-{(2Z)-2-methyl-3-[4-(propan-2-yl)phenyl]prop-2-en-1-ylidene}hydrazinyl]-4-oxobutanamide
N-(4-chloro-2-methylphenyl)-4-{2-[3-(4-isopropylphenyl)-2-methyl-2-propenylidene]hydrazino}-4-oxobutanamide
N-(4-chloro-2-methylphenyl)-N'-[(E)-[(Z)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enylidene]amino]butanediamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/10647049 [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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-011 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):  0.1051
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.083E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.2297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8473  (months      )
   Biowin4 (Primary Survey Model) :   3.1362  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2775
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6813
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 15.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.1436 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.155 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  6.247E+005
      Log Koc:  5.796 

 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 = 3.179 (BCF = 1512)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.563E+009  hours   (6.513E+007 days)
    Half-Life from Model Lake : 1.705E+010  hours   (7.106E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00572         0.273        1000       
   Water     8.62            1.44e+003    1000       
   Soil      62.6            2.88e+003    1000       
   Sediment  28.7            1.3e+004     0          
     Persistence Time: 2.25e+003 hr

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