ChemSpider 2D Image | Benzylbiphenyl | C19H16

Benzylbiphenyl

  • Molecular FormulaC19H16
  • Average mass244.330 Da
  • Monoisotopic mass244.125198 Da
  • ChemSpider ID62389

More details:

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

1,1'-Biphenyl, 4- (phenylmethyl)-
1,1'-Biphenyl, 4-(phenylmethyl)-
4-Benzylbiphenyl [ACD/IUPAC Name]
4-Benzylbiphenyl [German] [ACD/IUPAC Name]
4-Benzylbiphényle [French] [ACD/IUPAC Name]
613-42-3 [RN]
Benzene, ([1,1'-biphenyl]-4-ylmethyl)- [ACD/Index Name]
Benzylbiphenyl
p-Benzylbiphenyl
"4-BENZYL-1,1`-BIPHENYL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC59812 [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: 383.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.8±0.8 kJ/mol
Flash Point: 179.6±16.4 °C
Index of Refraction: 1.601
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.49
ACD/BCF (pH 5.5): 8812.59
ACD/KOC (pH 5.5): 23200.38
ACD/LogD (pH 7.4): 5.49
ACD/BCF (pH 7.4): 8812.59
ACD/KOC (pH 7.4): 23200.38
Polar Surface Area: 0 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 234.1±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-006  (Modified Grain method)
    MP  (exp database):  85 deg C
    Subcooled liquid VP: 2.47E-005 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):  0.2948
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-005  atm-m3/mole
   Group Method:   7.56E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.154E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -2.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9421
   Biowin2 (Non-Linear Model)     :   0.9762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0446
   Biowin6 (MITI Non-Linear Model):   0.0488
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1854
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5853
     BioHC Half-Life (days)     :  38.4837

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00329 Pa (2.47E-005 mm Hg)
  Log Koa (Koawin est  ): 8.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000911 
       Octanol/air (Koa) model:  9.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0319 
       Mackay model           :  0.0679 
       Octanol/air (Koa) model:  0.00777 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.2933 E-12 cm3/molecule-sec
      Half-Life =     0.805 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0499 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.750 (BCF = 5626)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      122.7  hours   (5.11 days)
    Half-Life from Model Lake :       1469  hours   (61.21 days)

 Removal In Wastewater Treatment:
    Total removal:              90.95  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.325           19.3         1000       
   Water     5.2             900          1000       
   Soil      39.8            1.8e+003     1000       
   Sediment  54.7            8.1e+003     0          
     Persistence Time: 2.21e+003 hr

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