ChemSpider 2D Image | Biphenyl-4-acetophenone | C20H16O

Biphenyl-4-acetophenone

  • Molecular FormulaC20H16O
  • Average mass272.340 Da
  • Monoisotopic mass272.120117 Da
  • ChemSpider ID261956

More details:

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

2-(4-Biphenylyl)-1-phenylethanon [German] [ACD/IUPAC Name]
2-(4-Biphenylyl)-1-phenylethanone [ACD/IUPAC Name]
2-(4-Biphénylyl)-1-phényléthanone [French] [ACD/IUPAC Name]
Biphenyl-4-acetophenone
Ethanone, 2-[1,1'-biphenyl]-4-yl-1-phenyl- [ACD/Index Name]
1-phenyl-2-(4-phenylphenyl)ethan-1-one
1-phenyl-2-(4-phenylphenyl)ethanone
2-([1,1'-Biphenyl]-4-yl)-1-phenylethan-1-one
2-([1,1'-Biphenyl]-4-yl)-1-phenylethanone
2-{[1,1'-biphenyl]-4-yl}-1-phenylethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC167236 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 437.7±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 192.3±17.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.94
    ACD/LogD (pH 5.5): 5.08
    ACD/BCF (pH 5.5): 4264.31
    ACD/KOC (pH 5.5): 13798.73
    ACD/LogD (pH 7.4): 5.08
    ACD/BCF (pH 7.4): 4264.31
    ACD/KOC (pH 7.4): 13798.73
    Polar Surface Area: 17 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 246.9±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-007  (Modified Grain method)
    Subcooled liquid VP: 3.63E-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):  0.7149
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1931 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-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -5.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9356
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5440  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0790
   Biowin6 (MITI Non-Linear Model):   0.0499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5773
 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):  0.000484 Pa (3.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0062 
       Octanol/air (Koa) model:  0.014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.183 
       Mackay model           :  0.331 
       Octanol/air (Koa) model:  0.528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9922 E-12 cm3/molecule-sec
      Half-Life =     1.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.257 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.354E+004
      Log Koc:  4.866 

 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 = 2.422 (BCF = 264.2)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.589E+004  hours   (662.2 days)
    Half-Life from Model Lake : 1.735E+005  hours   (7230 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.22            25.7         1000       
   Water     8.5             900          1000       
   Soil      64.5            1.8e+003     1000       
   Sediment  26.8            8.1e+003     0          
     Persistence Time: 1.97e+003 hr

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