ChemSpider 2D Image | MFCD00746331 | C20H15NO3

MFCD00746331

  • Molecular FormulaC20H15NO3
  • Average mass317.338 Da
  • Monoisotopic mass317.105194 Da
  • ChemSpider ID495199

More details:






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

4-(Benzoylamino)phenyl benzoate [ACD/IUPAC Name]
4-(Benzoylamino)phenyl-benzoat [German] [ACD/IUPAC Name]
Benzamide, N-[4-(benzoyloxy)phenyl]- [ACD/Index Name]
Benzoate de 4-(benzoylamino)phényle [French] [ACD/IUPAC Name]
MFCD00746331
4-(phenylcarbonylamino)phenyl benzoate
4-[(phenylcarbonyl)amino]phenyl benzoate
4-Benzamidophenyl benzoate
4-BENZAMIDOPHENYL BENZOATE|4-BENZAMIDOPHENYL BENZOATE
4'-benzoyloyloxybenzanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0793/0037145 [DBID]
ZINC00060260 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 414.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 204.8±24.0 °C
Index of Refraction: 1.656
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.35
ACD/KOC (pH 5.5): 2847.89
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.35
ACD/KOC (pH 7.4): 2847.89
Polar Surface Area: 55 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 251.7±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  6.07
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.857E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -9.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2370
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6279  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8341  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3534
   Biowin6 (MITI Non-Linear Model):   0.1650
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4596
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  11.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6750 E-12 cm3/molecule-sec
      Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3710
      Log Koc:  3.569 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.137E-001  L/mol-sec
  Kb Half-Life at pH 8:      15.616  days   
  Kb Half-Life at pH 7:     156.164  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.189 (BCF = 154.5)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.584E+008  hours   (1.493E+007 days)
    Half-Life from Model Lake :  3.91E+009  hours   (1.629E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       0.00101         20.3         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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