ChemSpider 2D Image | N-(3-Chloro-2-methylphenyl)-4-hydrazino-4-oxobutanamide | C11H14ClN3O2

N-(3-Chloro-2-methylphenyl)-4-hydrazino-4-oxobutanamide

  • Molecular FormulaC11H14ClN3O2
  • Average mass255.701 Da
  • Monoisotopic mass255.077454 Da
  • ChemSpider ID638153

More details:

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

315249-24-2 [RN]
Butanoic acid, 4-[(3-chloro-2-methylphenyl)amino]-4-oxo-, hydrazide [ACD/Index Name]
N-(3-Chlor-2-methylphenyl)-4-hydrazino-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3-CHLORO-2-METHYLPHENYL)-3-(HYDRAZINECARBONYL)PROPANAMIDE
N-(3-Chloro-2-methylphenyl)-4-hydrazino-4-oxobutanamide [ACD/IUPAC Name]
N-(3-Chloro-2-méthylphényl)-4-hydrazino-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(3-Chloro-2-methyl-phenyl)-3-hydrazinocarbonyl-propionamide
N-(3-chloro-2-methylphenyl)-4-hydrazinyl-4-oxobutanamide

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

MFCD01990160 [DBID]
ZINC00143379 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 528.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.6±28.7 °C
    Index of Refraction: 1.606
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.72
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.78
    ACD/KOC (pH 5.5): 72.36
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.79
    ACD/KOC (pH 7.4): 72.61
    Polar Surface Area: 84 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 193.4±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) =  -0.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.25E-010  (Modified Grain method)
    Subcooled liquid VP: 6.03E-008 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):  1414
       log Kow used: -0.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.725E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.14  (KowWin est)
  Log Kaw used:  -12.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7082
   Biowin2 (Non-Linear Model)     :   0.6526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2984  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1238
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7401
 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):  8.04E-006 Pa (6.03E-008 mm Hg)
  Log Koa (Koawin est  ): 12.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.373 
       Octanol/air (Koa) model:  0.646 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8072 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  315.9
      Log Koc:  2.500 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.14 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+011  hours   (5.788E+009 days)
    Half-Life from Model Lake : 1.515E+012  hours   (6.314E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.97e-006       11.8         1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

    Click to predict properties on the Chemicalize site


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