ChemSpider 2D Image | Methyl 4-[2-(2,4-dichlorobenzoyl)hydrazino]-4-oxobutanoate | C12H12Cl2N2O4

Methyl 4-[2-(2,4-dichlorobenzoyl)hydrazino]-4-oxobutanoate

  • Molecular FormulaC12H12Cl2N2O4
  • Average mass319.141 Da
  • Monoisotopic mass318.017426 Da
  • ChemSpider ID1402971

More details:

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

4-[2-(2,4-Dichlorobenzoyl)hydrazino]-4-oxobutanoate de méthyle [French] [ACD/IUPAC Name]
Butanedioic acid, monomethyl ester, 2-(2,4-dichlorobenzoyl)hydrazide [ACD/Index Name]
Methyl 4-[2-(2,4-dichlorobenzoyl)hydrazino]-4-oxobutanoate [ACD/IUPAC Name]
methyl 4-[2-(2,4-dichlorobenzoyl)hydrazinyl]-4-oxobutanoate
Methyl-4-[2-(2,4-dichlorbenzoyl)hydrazino]-4-oxobutanoat [German] [ACD/IUPAC Name]
314765-07-6 [RN]
4-[N'-(2,4-Dichloro-benzoyl)-hydrazino]-4-oxo-butyric acid methyl ester
AC1LWWNO
AGN-PC-0K94XW
ARONIS020349
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/12684004 [DBID]
BIM-0033830.P001 [DBID]
CBMicro_033839 [DBID]
MLS000545975 [DBID]
SMR000160513 [DBID]
ZINC02131877 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 552.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 288.0±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 73.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 11.60
    ACD/KOC (pH 5.5): 201.10
    ACD/LogD (pH 7.4): 1.70
    ACD/BCF (pH 7.4): 11.46
    ACD/KOC (pH 7.4): 198.74
    Polar Surface Area: 85 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 229.1±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-010  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1606
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -11.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4049
   Biowin2 (Non-Linear Model)     :   0.1862
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.2856  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1303
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1105
 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):  1.8E-006 Pa (1.35E-008 mm Hg)
  Log Koa (Koawin est  ): 12.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67 
       Octanol/air (Koa) model:  0.578 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0880 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.9
      Log Koc:  2.320 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.727E-002  L/mol-sec
  Kb Half-Life at pH 8:     169.700  days   
  Kb Half-Life at pH 7:       4.646  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.268E+010  hours   (5.283E+008 days)
    Half-Life from Model Lake : 1.383E+011  hours   (5.763E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.48e-005       18.2         1000       
   Water     44.4            1.44e+003    1000       
   Soil      55.5            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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