ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-4-[2-(cyclohexylcarbonyl)hydrazino]-4-oxobutanamide | C18H24ClN3O3

N-(3-Chloro-2-methylphenyl)-4-[2-(cyclohexylcarbonyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC18H24ClN3O3
  • Average mass365.854 Da
  • Monoisotopic mass365.150604 Da
  • ChemSpider ID3695081

More details:

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

Cyclohexanecarboxylic acid, 2-[4-[(3-chloro-2-methylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-4-[2-(cyclohexylcarbonyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3-Chloro-2-methylphenyl)-4-[2-(cyclohexylcarbonyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-4-[2-(cyclohexylcarbonyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
458555-32-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MFCD03159528
N-(3-Chloro-2-methyl-phenyl)-4-(N'-cyclohexanecarbonyl-hydrazino)-4-oxo-butyramide
N-(3-chloro-2-methylphenyl)-4-[2-(cyclohexanecarbonyl)hydrazinyl]-4-oxobutanamide
N-(3-chloro-2-methylphenyl)-4-[2-(cyclohexylcarbonyl)hydrazinyl]-4-oxobutanamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 645.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.2±3.0 kJ/mol
    Flash Point: 344.0±30.1 °C
    Index of Refraction: 1.580
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 3.07
    ACD/BCF (pH 5.5): 126.23
    ACD/KOC (pH 5.5): 1110.78
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 126.21
    ACD/KOC (pH 7.4): 1110.58
    Polar Surface Area: 87 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 291.2±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-014  (Modified Grain method)
    Subcooled liquid VP: 7.29E-012 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):  84.19
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8663.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.862E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -14.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6558
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0550  (months      )
   Biowin4 (Primary Survey Model) :   3.2914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3405
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3008
 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):  9.72E-010 Pa (7.29E-012 mm Hg)
  Log Koa (Koawin est  ): 16.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E+003 
       Octanol/air (Koa) model:  1.78E+004 
   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 =  42.7084 E-12 cm3/molecule-sec
      Half-Life =     0.250 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.005 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    :  3.875E+004
      Log Koc:  4.588 

 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 = 0.896 (BCF = 7.878)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.821E+013  hours   (1.175E+012 days)
    Half-Life from Model Lake : 3.077E+014  hours   (1.282E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  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       6.63e-005       6.01         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.96e+003 hr

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