ChemSpider 2D Image | 2-(4-fluorophenyl)-2-oxoethyl 3-[(3,4-dimethylphenyl)carbamoyl]propanoate | C20H20FNO4

2-(4-fluorophenyl)-2-oxoethyl 3-[(3,4-dimethylphenyl)carbamoyl]propanoate

  • Molecular FormulaC20H20FNO4
  • Average mass357.375 Da
  • Monoisotopic mass357.137634 Da
  • ChemSpider ID1423024

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

2-(4-fluorophenyl)-2-oxoethyl 3-[(3,4-dimethylphenyl)carbamoyl]propanoate
2-(4-Fluorophenyl)-2-oxoethyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
2-(4-Fluorphenyl)-2-oxoethyl-4-[(3,4-dimethylphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
4-[(3,4-Diméthylphényl)amino]-4-oxobutanoate de 2-(4-fluorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, 2-(4-fluorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-fluorophenyl)-2-oxoethyl] 4-(3,4-dimethylanilino)-4-oxobutanoate
2-(4-fluorophenyl)-2-oxoethyl 4-((3,4-dimethylphenyl)amino)-4-oxobutanoate
2-(4-fluorophenyl)-2-oxoethyl 4-(3,4-dimethylanilino)-4-oxobutanoate
644959-57-9 [RN]
AC1LXGC4
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/42118534 [DBID]
ZINC02191084 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 562.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 95.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 277.68
    ACD/KOC (pH 5.5): 1952.94
    ACD/LogD (pH 7.4): 3.52
    ACD/BCF (pH 7.4): 277.69
    ACD/KOC (pH 7.4): 1953.03
    Polar Surface Area: 72 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 288.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  9.056
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.502E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -11.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2679
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9163  (months      )
   Biowin4 (Primary Survey Model) :   3.6207  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5431
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2854
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  429 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.3457 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.831 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1105
      Log Koc:  3.043 

 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 = 0.976 (BCF = 9.462)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.241E+010  hours   (1.767E+009 days)
    Half-Life from Model Lake : 4.626E+011  hours   (1.928E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       8.4e-006        5.66         1000       
   Water     9.72            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.469           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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