ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 4-[(2,3-dichlorophenyl)amino]-4-oxobutanoate | C19H17Cl2NO4

2-(4-Methylphenyl)-2-oxoethyl 4-[(2,3-dichlorophenyl)amino]-4-oxobutanoate

  • Molecular FormulaC19H17Cl2NO4
  • Average mass394.249 Da
  • Monoisotopic mass393.053467 Da
  • ChemSpider ID1376817

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

2-(4-Methylphenyl)-2-oxoethyl 4-[(2,3-dichlorophenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
2-(4-Methylphenyl)-2-oxoethyl-4-[(2,3-dichlorphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(2,3-Dichlorophényl)amino]-4-oxobutanoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(2,3-dichlorophenyl)amino]-4-oxo-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] 4-(2,3-dichloroanilino)-4-oxobutanoate
2-(4-methylphenyl)-2-oxoethyl 4-(2,3-dichloroanilino)-4-oxobutanoate
2-oxo-2-(p-tolyl)ethyl 4-((2,3-dichlorophenyl)amino)-4-oxobutanoate
351497-46-6 [RN]
AC1LWTGH
AGN-PC-0K8Q6J
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12156286 [DBID]
ZINC02078017 [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: 593.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.5±3.0 kJ/mol
    Flash Point: 312.8±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.26
    ACD/BCF (pH 5.5): 1021.30
    ACD/KOC (pH 5.5): 4960.79
    ACD/LogD (pH 7.4): 4.26
    ACD/BCF (pH 7.4): 1021.29
    ACD/KOC (pH 7.4): 4960.77
    Polar Surface Area: 72 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 291.6±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-011  (Modified Grain method)
    Subcooled liquid VP: 3.67E-009 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):  5.624
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1234 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.205E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -12.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.593
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6408
   Biowin2 (Non-Linear Model)     :   0.5681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9034  (months      )
   Biowin4 (Primary Survey Model) :   3.2919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3869
   Biowin6 (MITI Non-Linear Model):   0.0634
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7182
 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):  4.89E-007 Pa (3.67E-009 mm Hg)
  Log Koa (Koawin est  ): 15.593
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.13 
       Octanol/air (Koa) model:  962 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4381 E-12 cm3/molecule-sec
      Half-Life =     1.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1128
      Log Koc:  3.052 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.959 (BCF = 9.098)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.047E+011  hours   (4.364E+009 days)
    Half-Life from Model Lake : 1.143E+012  hours   (4.761E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.47  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       2e-005          24.6         1000       
   Water     9.77            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.449           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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