ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-2-oxoethyl 3-(isobutyrylamino)benzoate | C19H17Cl2NO4

2-(2,4-Dichlorophenyl)-2-oxoethyl 3-(isobutyrylamino)benzoate

  • Molecular FormulaC19H17Cl2NO4
  • Average mass394.249 Da
  • Monoisotopic mass393.053467 Da
  • ChemSpider ID1025806

More details:

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

2-(2,4-Dichlorophenyl)-2-oxoethyl 3-(isobutyrylamino)benzoate [ACD/IUPAC Name]
2-(2,4-Dichlorphenyl)-2-oxoethyl-3-(isobutyrylamino)benzoat [German] [ACD/IUPAC Name]
3-(Isobutyrylamino)benzoate de 2-(2,4-dichlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-methyl-1-oxopropyl)amino]-, 2-(2,4-dichlorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(2,4-dichlorophenyl)-2-oxoethyl] 3-(2-methylpropanoylamino)benzoate
2-(2,4-dichlorophenyl)-2-oxoethyl 3-(2-methylpropanoylamino)benzoate
2-(2,4-dichlorophenyl)-2-oxoethyl 3-isobutyramidobenzoate
3-(isobutyrylamino)benzoic acid [2-(2,4-dichlorophenyl)-2-keto-ethyl] ester
3-Isobutyrylamino-benzoic acid 2-(2,4-dichloro-phenyl)-2-oxo-ethyl ester
676156-08-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/42179688 [DBID]
MLS000537104 [DBID]
SMR000164233 [DBID]
ZINC00993104 [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: 603.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.8±3.0 kJ/mol
    Flash Point: 318.8±31.5 °C
    Index of Refraction: 1.603
    Molar Refractivity: 100.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2198.21
    ACD/KOC (pH 5.5): 8587.14
    ACD/LogD (pH 7.4): 4.70
    ACD/BCF (pH 7.4): 2198.21
    ACD/KOC (pH 7.4): 8587.15
    Polar Surface Area: 72 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 293.6±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-011  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  0.6173
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9777 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.319E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -11.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5862
   Biowin2 (Non-Linear Model)     :   0.4248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9782  (months      )
   Biowin4 (Primary Survey Model) :   3.3604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1968
   Biowin6 (MITI Non-Linear Model):   0.0195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7234
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 16.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  3.88E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3224 E-12 cm3/molecule-sec
      Half-Life =     1.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.529 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1011
      Log Koc:  3.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.723E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.656  days   
  Kb Half-Life at pH 7:      46.557  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.824 (BCF = 66.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.203E+010  hours   (1.334E+009 days)
    Half-Life from Model Lake : 3.494E+011  hours   (1.456E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       3.89e-005       35.1         1000       
   Water     7.94            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.78            1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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