ChemSpider 2D Image | 2-(4-Methylphenyl)-2-oxoethyl 2-(diphenylcarbamoyl)benzoate | C29H23NO4

2-(4-Methylphenyl)-2-oxoethyl 2-(diphenylcarbamoyl)benzoate

  • Molecular FormulaC29H23NO4
  • Average mass449.497 Da
  • Monoisotopic mass449.162720 Da
  • ChemSpider ID1376912

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

2-(4-Methylphenyl)-2-oxoethyl 2-(diphenylcarbamoyl)benzoate [ACD/IUPAC Name]
2-(4-methylphenyl)-2-oxoethyl 2-[(diphenylamino)carbonyl]benzoate
2-(4-Methylphenyl)-2-oxoethyl-2-(diphenylcarbamoyl)benzoat [German] [ACD/IUPAC Name]
2-(Diphénylcarbamoyl)benzoate de 2-(4-méthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
348125-26-8 [RN]
Benzoic acid, 2-[(diphenylamino)carbonyl]-, 2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methylphenyl)-2-oxoethyl] 2-(diphenylcarbamoyl)benzoate
2-oxo-2-(p-tolyl)ethyl 2-(diphenylcarbamoyl)benzoate
AC1LWTOQ
AGN-PC-0K8Q7Z
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12244136 [DBID]
ZINC02078155 [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: 649.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 346.8±31.5 °C
    Index of Refraction: 1.643
    Molar Refractivity: 131.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.86
    ACD/LogD (pH 5.5): 5.74
    ACD/BCF (pH 5.5): 13454.99
    ACD/KOC (pH 5.5): 31408.17
    ACD/LogD (pH 7.4): 5.74
    ACD/BCF (pH 7.4): 13454.99
    ACD/KOC (pH 7.4): 31408.17
    Polar Surface Area: 64 Å2
    Polarizability: 52.1±0.5 10-24cm3
    Surface Tension: 54.5±3.0 dyne/cm
    Molar Volume: 363.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-013  (Modified Grain method)
    Subcooled liquid VP: 6.73E-011 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):  0.1459
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.054756 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.338E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -11.763  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2356
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2385  (months      )
   Biowin4 (Primary Survey Model) :   3.5526  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2018
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5790
 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):  8.97E-009 Pa (6.73E-011 mm Hg)
  Log Koa (Koawin est  ): 16.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  334 
       Octanol/air (Koa) model:  7.13E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1318 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.678E+004
      Log Koc:  4.885 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.078 (BCF = 119.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+010  hours   (1.226E+009 days)
    Half-Life from Model Lake : 3.209E+011  hours   (1.337E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       0.00407         8.25         1000       
   Water     7.25            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  11.3            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

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