ChemSpider 2D Image | MFCD00691083 | C20H15NO3

MFCD00691083

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID629141

More details:






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

16817-95-1 [RN]
Benzamide, N-(benzoyloxy)-N-phenyl- [ACD/Index Name]
Benzoylphenylazanyl benzoate
MFCD00691083
N-(Benzoyloxy)-N-phenylbenzamid [German] [ACD/IUPAC Name]
N-(Benzoyloxy)-N-phenylbenzamide [ACD/IUPAC Name]
N-(Benzoyloxy)-N-phénylbenzamide [French] [ACD/IUPAC Name]
(N-benzoylanilino) benzoate
AC1LEZZ4
AGN-PC-0JVFLU
More...

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

Enamine_001457 [DBID]
ZINC00122412 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 452.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.5±24.0 °C
Index of Refraction: 1.651
Molar Refractivity: 92.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 677.29
ACD/KOC (pH 5.5): 3697.18
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 677.29
ACD/KOC (pH 7.4): 3697.18
Polar Surface Area: 47 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 252.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-009  (Modified Grain method)
    Subcooled liquid VP: 2.79E-007 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):  15.76
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.826E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -7.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9807
   Biowin2 (Non-Linear Model)     :   0.9802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5639  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1087
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0592
 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):  3.72E-005 Pa (2.79E-007 mm Hg)
  Log Koa (Koawin est  ): 11.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0806 
       Octanol/air (Koa) model:  0.038 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.744 
       Mackay model           :  0.866 
       Octanol/air (Koa) model:  0.753 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9714 E-12 cm3/molecule-sec
      Half-Life =     0.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.805 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4968
      Log Koc:  3.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.246E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.720  minutes
  Kb Half-Life at pH 7:      27.205  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.815 (BCF = 65.37)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.548E+006  hours   (1.478E+005 days)
    Half-Life from Model Lake :  3.87E+007  hours   (1.613E+006 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       0.0104          16.1         1000       
   Water     12.2            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.513           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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