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ChemSpider 2D Image | 4-Benzoylbiphenyl | C19H14O

4-Benzoylbiphenyl

  • Molecular FormulaC19H14O
  • Average mass258.314 Da
  • Monoisotopic mass258.104462 Da
  • ChemSpider ID67593

More details:

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

[1,1'-biphenyl]-4-yl(phenyl)methanone
2128-93-0 [RN]
218-345-2 [EINECS]
4-Benzoylbiphenyl
4-Biphenylyl(phenyl)methanon [German] [ACD/IUPAC Name]
4-Biphenylyl(phenyl)methanone [ACD/IUPAC Name]
4-Biphénylyl(phényl)méthanone [French] [ACD/IUPAC Name]
4-Phenylbenzophenone
Biphenyl-4-yl(phenyl)methanon
Biphenyl-4-yl(phenyl)methanone
More...

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

MFCD00003079 [DBID]
AI3-11253 [DBID]
B12601_ALDRICH [DBID]
BRN 1876092 [DBID]
CCRIS 4693 [DBID]
Maybridge4_000539 [DBID]
NCIOpen2_001988 [DBID]
NSC 55283 [DBID]
NSC 97365 [DBID]
NSC55283 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.1±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 184.3±17.8 °C
Index of Refraction: 1.609
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 4988.61
ACD/KOC (pH 5.5): 15438.54
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4988.61
ACD/KOC (pH 7.4): 15438.54
Polar Surface Area: 17 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 232.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.45E-007  (Modified Grain method)
    MP  (exp database):  99-101 deg C
    BP  (exp database):  419-420 deg C
    Subcooled liquid VP: 2.86E-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):  1.36
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.73269 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -5.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.125
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8876
   Biowin2 (Non-Linear Model)     :   0.9231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4626  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1764
   Biowin6 (MITI Non-Linear Model):   0.0819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4555
 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):  0.000381 Pa (2.86E-006 mm Hg)
  Log Koa (Koawin est  ): 10.125
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00787 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.386 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2527 E-12 cm3/molecule-sec
      Half-Life =     1.296 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.304 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.07E+004
      Log Koc:  4.610 

 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 = 2.242 (BCF = 174.4)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6317  hours   (263.2 days)
    Half-Life from Model Lake : 6.905E+004  hours   (2877 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.388           31.1         1000       
   Water     10.6            900          1000       
   Soil      69.1            1.8e+003     1000       
   Sediment  19.9            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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