ChemSpider 2D Image | 4-Chloro-N'-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-isobutyrylbenzohydrazide | C23H24ClN3O4

4-Chloro-N'-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-isobutyrylbenzohydrazide

  • Molecular FormulaC23H24ClN3O4
  • Average mass441.907 Da
  • Monoisotopic mass441.145538 Da
  • ChemSpider ID3210996

More details:

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

4-Chlor-N'-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-isobutyrylbenzohydrazid [German] [ACD/IUPAC Name]
4-Chloro-N'-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-isobutyrylbenzohydrazide [ACD/IUPAC Name]
4-Chloro-N'-[1-(3,5-diméthylphényl)-2,5-dioxo-3-pyrrolidinyl]-N'-isobutyrylbenzohydrazide [French] [ACD/IUPAC Name]
4-Chloro-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-isobutyrylbenzohydrazide
Benzoic acid, 4-chloro-, 2-[1-(3,5-dimethylphenyl)-2,5-dioxo-3-pyrrolidinyl]-2-(2-methyl-1-oxopropyl)hydrazide [ACD/Index Name]
4-Chloro-benzoic acid N'-[1-(3,5-dimethyl-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-N'-isobutyryl-hydrazide
4-chloro-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)benzohydrazide
956203-14-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.628
    Molar Refractivity: 117.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.84
    ACD/BCF (pH 5.5): 84.38
    ACD/KOC (pH 5.5): 832.48
    ACD/LogD (pH 7.4): 2.83
    ACD/BCF (pH 7.4): 83.10
    ACD/KOC (pH 7.4): 819.88
    Polar Surface Area: 87 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 60.4±5.0 dyne/cm
    Molar Volume: 329.9±5.0 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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.1E-017  (Modified Grain method)
    Subcooled liquid VP: 8.33E-014 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):  31.17
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.514E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -15.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4641
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8663  (months      )
   Biowin4 (Primary Survey Model) :   2.9078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8466
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3833
 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):  1.11E-011 Pa (8.33E-014 mm Hg)
  Log Koa (Koawin est  ): 17.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+005 
       Octanol/air (Koa) model:  1.74E+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 = 125.7979 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 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    :  4.48E+004
      Log Koc:  4.651 

 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 = 0.860 (BCF = 7.247)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.326E+014  hours   (1.386E+013 days)
    Half-Life from Model Lake : 3.629E+015  hours   (1.512E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       0.000677        2.04         1000       
   Water     22.6            1.44e+003    1000       
   Soil      77.3            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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