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ChemSpider 2D Image | 3-Oxo-2-phenylbutanamide | C10H11NO2

3-Oxo-2-phenylbutanamide

  • Molecular FormulaC10H11NO2
  • Average mass177.200 Da
  • Monoisotopic mass177.078979 Da
  • ChemSpider ID10209422

More details:

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

3-Oxo-2-phenylbutanamid [German] [ACD/IUPAC Name]
3-Oxo-2-phenylbutanamide [ACD/IUPAC Name]
3-Oxo-2-phénylbutanamide [French] [ACD/IUPAC Name]
Benzeneacetamide, α-acetyl- [ACD/Index Name]
2177287-68-0 [RN]
2-Phenyl-3-oxobutanamide
3-Oxo-2-phenyl-butanamide
4433-77-6 [RN]
APAA
MFCD20690592
More...

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

    Density: 1.2±0.0 g/cm3
    Boiling Point: 333.7±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±0.0 kJ/mol
    Flash Point: 155.6±0.0 °C
    Index of Refraction: 1.545
    Molar Refractivity: 48.7±0.0 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.24
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.01
    ACD/LogD (pH 7.4): 0.24
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 32.00
    Polar Surface Area: 60 Å2
    Polarizability: 19.3±0.0 10-24cm3
    Surface Tension: 46.2±0.0 dyne/cm
    Molar Volume: 153.9±0.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000144 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):  6155
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6154e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.644E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0629
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4611
   Biowin6 (MITI Non-Linear Model):   0.5030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5436
 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):  0.0192 Pa (0.000144 mm Hg)
  Log Koa (Koawin est  ): 11.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000156 
       Octanol/air (Koa) model:  0.133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00561 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.8192 E-12 cm3/molecule-sec
      Half-Life =     1.368 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.35
      Log Koc:  1.822 

 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 = 0.170 (BCF = 1.48)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+009  hours   (5.341E+007 days)
    Half-Life from Model Lake : 1.398E+010  hours   (5.827E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       7.73e-006       32.8         1000       
   Water     39              900          1000       
   Soil      60.9            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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