ChemSpider 2D Image | 2-Oxo-1,2-diphenylethyl 3-acetamido-4-methylbenzoate | C24H21NO4

2-Oxo-1,2-diphenylethyl 3-acetamido-4-methylbenzoate

  • Molecular FormulaC24H21NO4
  • Average mass387.428 Da
  • Monoisotopic mass387.147064 Da
  • ChemSpider ID2207447

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

2-Oxo-1,2-diphenylethyl 3-acetamido-4-methylbenzoate [ACD/IUPAC Name]
2-Oxo-1,2-diphenylethyl-3-acetamido-4-methylbenzoat [German] [ACD/IUPAC Name]
3-Acétamido-4-méthylbenzoate de 2-oxo-1,2-diphényléthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(acetylamino)-4-methyl-, 2-oxo-1,2-diphenylethyl ester [ACD/Index Name]
(2-oxo-1,2-diphenylethyl) 3-acetamido-4-methylbenzoate
[(1S)-2-oxo-1,2-diphenylethyl] 3-acetamido-4-methylbenzoate
2-oxo-1,2-diphenylethyl 3-(acetylamino)-4-methylbenzoate
3-acetamido-4-methyl-benzoic acid desyl ester
3-Acetylamino-4-methyl-benzoic acid 2-oxo-1,2-diphenyl-ethyl ester
516470-24-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41944768 [DBID]
MLS000576324 [DBID]
SMR000197964 [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: 624.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.3±31.5 °C
    Index of Refraction: 1.626
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1765.82
    ACD/KOC (pH 5.5): 7341.11
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1765.83
    ACD/KOC (pH 7.4): 7341.15
    Polar Surface Area: 72 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 314.1±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  2.125
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -12.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2651
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1743
 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):  9.25E-008 Pa (6.94E-010 mm Hg)
  Log Koa (Koawin est  ): 16.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  1.11E+004 
   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 =  15.3850 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.343 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    :  7894
      Log Koc:  3.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.701E-002  L/mol-sec
  Kb Half-Life at pH 8:     296.949  days   
  Kb Half-Life at pH 7:       8.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.378 (BCF = 23.87)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+011  hours   (1.438E+010 days)
    Half-Life from Model Lake : 3.764E+012  hours   (1.568E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       5.04e-005       16.7         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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