ChemSpider 2D Image | 3-Methyl-4-phenyl-2-butanone | C11H14O

3-Methyl-4-phenyl-2-butanone

  • Molecular FormulaC11H14O
  • Average mass162.228 Da
  • Monoisotopic mass162.104462 Da
  • ChemSpider ID92905

More details:

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

219-849-5 [EINECS]
2550-27-8 [RN]
2-Butanone, 3-methyl-4-phenyl- [ACD/Index Name]
3-Methyl-4-phenyl-2-butanon [German] [ACD/IUPAC Name]
3-Methyl-4-phenyl-2-butanone [ACD/IUPAC Name]
3-Méthyl-4-phényl-2-butanone [French] [ACD/IUPAC Name]
3-Methyl-4-phenylbutan-2-one
[2550-27-8] [RN]
21869-55-6 [RN]
29393-17-7 [RN]
More...

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

AI3-24790 [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 236.0±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.3±3.0 kJ/mol
    Flash Point: 96.2±7.3 °C
    Index of Refraction: 1.499
    Molar Refractivity: 49.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 21.45
    ACD/KOC (pH 5.5): 312.33
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 21.45
    ACD/KOC (pH 7.4): 312.33
    Polar Surface Area: 17 Å2
    Polarizability: 19.7±0.5 10-24cm3
    Surface Tension: 33.0±3.0 dyne/cm
    Molar Volume: 169.3±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.057  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  618.4
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  387.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-006  atm-m3/mole
   Group Method:   2.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.968E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -3.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8599
   Biowin2 (Non-Linear Model)     :   0.9327
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7653  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2828
   Biowin6 (MITI Non-Linear Model):   0.2872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2616
 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):  7.24 Pa (0.0543 mm Hg)
  Log Koa (Koawin est  ): 5.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.14E-007 
       Octanol/air (Koa) model:  2.04E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-005 
       Mackay model           :  3.31E-005 
       Octanol/air (Koa) model:  1.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9097 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.765 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.41E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  254.5
      Log Koc:  2.406 

 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 = 1.134 (BCF = 13.61)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      292.6  hours   (12.19 days)
    Half-Life from Model Lake :       3299  hours   (137.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.86            23.5         1000       
   Water     27.7            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.16            3.24e+003    0          
     Persistence Time: 450 hr

    Click to predict properties on the Chemicalize site


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