ChemSpider 2D Image | 4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(2-chlorophenyl)-4-oxobutanamide | C21H24ClN3O3

4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(2-chlorophenyl)-4-oxobutanamide

  • Molecular FormulaC21H24ClN3O3
  • Average mass401.887 Da
  • Monoisotopic mass401.150604 Da
  • ChemSpider ID1404265

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

4-[(4-tert-butylphenyl)formohydrazido]-N-(2-chlorophenyl)-4-oxobutanamide
4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(2-chlorophenyl)-4-oxobutanamide
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[4-[(2-chlorophenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(2-Chlorophenyl)-4-{2-[4-(2-methyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-4-{2-[4-(2-méthyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-4-{2-[4-(2-methyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
3-[N`-(4-TERT-BUTYLBENZOYL)HYDRAZINECARBONYL]-N-(2-CHLOROPHENYL)PROPANAMIDE
4-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(2-chlorophenyl)-4-oxobutanamide
4-[N'-(4-tert-Butyl-benzoyl)-hydrazino]-N-(2-chloro-phenyl)-4-oxo-butyramide
4-{2-[(4-tert-butylphenyl)carbonyl]hydrazinyl}-N-(2-chlorophenyl)-4-oxobutanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044401 [DBID]
ZINC02134923 [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: 671.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.7±31.5 °C
    Index of Refraction: 1.592
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.54
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.47
    ACD/KOC (pH 5.5): 1491.10
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.36
    ACD/KOC (pH 7.4): 1490.27
    Polar Surface Area: 87 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 324.8±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-015  (Modified Grain method)
    Subcooled liquid VP: 9.99E-013 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):  7.176
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.811E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4000
   Biowin2 (Non-Linear Model)     :   0.0231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8381  (months      )
   Biowin4 (Primary Survey Model) :   3.1545  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4903
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4185
 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):  1.33E-010 Pa (9.99E-013 mm Hg)
  Log Koa (Koawin est  ): 18.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+004 
       Octanol/air (Koa) model:  6.98E+005 
   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 =  24.5070 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.237 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    :  1.055E+004
      Log Koc:  4.023 

 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 = 1.661 (BCF = 45.8)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.162E+014  hours   (4.842E+012 days)
    Half-Life from Model Lake : 1.268E+015  hours   (5.282E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       9.78e-005       10.5         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

    Click to predict properties on the Chemicalize site


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