ChemSpider 2D Image | N-(2-Benzoylphenyl)acetamide | C15H13NO2

N-(2-Benzoylphenyl)acetamide

  • Molecular FormulaC15H13NO2
  • Average mass239.269 Da
  • Monoisotopic mass239.094635 Da
  • ChemSpider ID87981

More details:

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

85-99-4 [RN]
Acetamide, N-(2-benzoylphenyl)- [ACD/Index Name]
N-(2-Benzoylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Benzoylphenyl)acetamide [ACD/IUPAC Name]
N-(2-Benzoylphényl)acétamide [French] [ACD/IUPAC Name]
2-Acetamidobenzophenone
2-Acetaminobenzophenone
2'-Benzoylacetanilide
2-Benzoylacetanilide
2-Benzoylacetanilide|N-(2-Benzoylphenyl)acetamide
More...

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

AG-670/31976035 [DBID]
NSC126369 [DBID]
ZINC00119351 [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: 477.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 196.2±24.2 °C
Index of Refraction: 1.618
Molar Refractivity: 70.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.18
ACD/KOC (pH 5.5): 809.80
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.18
ACD/KOC (pH 7.4): 809.80
Polar Surface Area: 46 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 200.6±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  72.42
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  578 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.900E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6157  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3190
   Biowin6 (MITI Non-Linear Model):   0.1734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8439
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 13.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  2.77 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1983 E-12 cm3/molecule-sec
      Half-Life =     0.810 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.3
      Log Koc:  2.404 

 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 = 0.780 (BCF = 6.026)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.08E+008  hours   (1.7E+007 days)
    Half-Life from Model Lake :  4.45E+009  hours   (1.854E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       2.54e-005       19.4         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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