ChemSpider 2D Image | 2-(2-Benzoylphenoxy)-N-phenylacetamide | C21H17NO3

2-(2-Benzoylphenoxy)-N-phenylacetamide

  • Molecular FormulaC21H17NO3
  • Average mass331.365 Da
  • Monoisotopic mass331.120850 Da
  • ChemSpider ID20088502

More details:

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

2-(2-Benzoylphenoxy)-N-phenylacetamid [German] [ACD/IUPAC Name]
2-(2-Benzoylphenoxy)-N-phenylacetamide [ACD/IUPAC Name]
2-(2-Benzoylphénoxy)-N-phénylacétamide [French] [ACD/IUPAC Name]
Acetamide, 2-(2-benzoylphenoxy)-N-phenyl- [ACD/Index Name]
42018-53-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.4±27.3 °C
Index of Refraction: 1.637
Molar Refractivity: 96.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 434.14
ACD/KOC (pH 5.5): 2689.16
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 434.14
ACD/KOC (pH 7.4): 2689.18
Polar Surface Area: 55 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 269.0±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-011  (Modified Grain method)
    Subcooled liquid VP: 8.25E-009 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):  3.183
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.781E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1949
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3304
   Biowin6 (MITI Non-Linear Model):   0.1316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8193
 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):  1.1E-006 Pa (8.25E-009 mm Hg)
  Log Koa (Koawin est  ): 15.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0699 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4478
      Log Koc:  3.651 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.527 (BCF = 33.62)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+010  hours   (6.521E+008 days)
    Half-Life from Model Lake : 1.707E+011  hours   (7.114E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       7.8e-005        6.74         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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