ChemSpider 2D Image | 4-Acetylbiphenyl | C14H12O

4-Acetylbiphenyl

  • Molecular FormulaC14H12O
  • Average mass196.245 Da
  • Monoisotopic mass196.088821 Da
  • ChemSpider ID6846

More details:

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

1-(1,1'-biphenyl-4-yl)ethanone
1-(4-Biphenylyl)ethanon [German] [ACD/IUPAC Name]
1-(4-Biphenylyl)ethanone [ACD/IUPAC Name]
1-(4-Biphénylyl)éthanone [French] [ACD/IUPAC Name]
1-(Biphenyl-4-yl)ethanon
1-(biphenyl-4-yl)ethanone
202-202-6 [EINECS]
4-Acetylbiphenyl
4-Biphenyl methyl ketone
4-Biphenylcarboxaldehyde
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00008749 [DBID]
00939_FLUKA [DBID]
122726_ALDRICH [DBID]
AI3-00635 [DBID]
AI3-00897 [DBID]
AIDS166867 [DBID]
AIDS-166867 [DBID]
Ba 2794 [DBID]
BRN 1101615 [DBID]
CCRIS 443 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 326.0±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 139.9±14.2 °C
Index of Refraction: 1.567
Molar Refractivity: 60.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 287.58
ACD/KOC (pH 5.5): 2002.53
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 287.58
ACD/KOC (pH 7.4): 2002.53
Polar Surface Area: 17 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 186.2±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-005  (Modified Grain method)
    MP  (exp database):  121 deg C
    BP  (exp database):  326 deg C
    Subcooled liquid VP: 0.000485 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):  53.01
       log Kow used: 3.44 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  96 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.888 mg/L
    Wat Sol (Exper. database match) =  96.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-007  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.635E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -4.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7890
   Biowin2 (Non-Linear Model)     :   0.8275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5473  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3204
   Biowin6 (MITI Non-Linear Model):   0.2305
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2761
 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):  0.0647 Pa (0.000485 mm Hg)
  Log Koa (Koawin est  ): 7.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-005 
       Octanol/air (Koa) model:  2.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.0037 
       Octanol/air (Koa) model:  0.00176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.5772 E-12 cm3/molecule-sec
      Half-Life =     1.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1745
      Log Koc:  3.242 

 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 = 1.107 (BCF = 12.79)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      946.4  hours   (39.43 days)
    Half-Life from Model Lake : 1.044E+004  hours   (435.1 days)

 Removal In Wastewater Treatment:
    Total removal:              11.78  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             39           1000       
   Water     23.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.91            3.24e+003    0          
     Persistence Time: 507 hr

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