ChemSpider 2D Image | 4-(2-Acetylhydrazino)-N-(2-chlorophenyl)-4-oxobutanamide | C12H14ClN3O3

4-(2-Acetylhydrazino)-N-(2-chlorophenyl)-4-oxobutanamide

  • Molecular FormulaC12H14ClN3O3
  • Average mass283.711 Da
  • Monoisotopic mass283.072357 Da
  • ChemSpider ID4335444

More details:

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

4-(2-Acetylhydrazino)-N-(2-chlorophenyl)-4-oxobutanamide [ACD/IUPAC Name]
4-(2-Acétylhydrazino)-N-(2-chlorophényl)-4-oxobutanamide [French] [ACD/IUPAC Name]
4-(2-Acetylhydrazino)-N-(2-chlorphenyl)-4-oxobutanamid [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(2-chlorophenyl)amino]-4-oxo-, 2-acetylhydrazide [ACD/Index Name]
3-(N`-ACETYLHYDRAZINECARBONYL)-N-(2-CHLOROPHENYL)PROPANAMIDE
356770-04-2 [RN]
4-(2-acetylhydrazinyl)-N-(2-chlorophenyl)-4-oxobutanamide
4-(N'-Acetyl-hydrazino)-N-(2-chloro-phenyl)-4-oxo-butyramide
MFCD02759915
N'-(acetylamino)-N-(2-chlorophenyl)butane-1,4-diamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 615.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±27.3 °C
    Index of Refraction: 1.585
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.70
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.69
    Polar Surface Area: 87 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 52.7±3.0 dyne/cm
    Molar Volume: 212.4±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-012  (Modified Grain method)
    Subcooled liquid VP: 6.53E-010 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):  3225
       log Kow used: -0.74 (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 :   1.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.357E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -15.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6402
   Biowin2 (Non-Linear Model)     :   0.4148
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4785  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2400
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5434
 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):  8.71E-008 Pa (6.53E-010 mm Hg)
  Log Koa (Koawin est  ): 14.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.5 
       Octanol/air (Koa) model:  55.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1912 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1005
      Log Koc:  3.002 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.981E+013  hours   (2.075E+012 days)
    Half-Life from Model Lake : 5.434E+014  hours   (2.264E+013 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       6.11e-007       12.7         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


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