ChemSpider 2D Image | (4-~2~H)Biphenyl | C12H9D

(4-2H)Biphenyl

  • Molecular FormulaC12H9D
  • Average mass155.214 Da
  • Monoisotopic mass155.084534 Da
  • ChemSpider ID8256143

  • Non-standard isotope - Non-standard isotope

More details:

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

(4-2H)Biphenyl [ACD/IUPAC Name]
(4-2H)Biphenyl [German] [ACD/IUPAC Name]
(4-2H)Biphényle [French] [ACD/IUPAC Name]
1,1'-Biphenyl-4-d [ACD/Index Name]
4819-98-1 [RN]
Biphenyl [ACD/IUPAC Name] [Wiki]
BIPHENYL-4-D1
diphenyl
Diphenyl-4-d1
phenylbenzene

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

Density: 1.0±0.1 g/cm3
Boiling Point: 258.0±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.6±0.8 kJ/mol
Flash Point: 105.5±8.9 °C
Index of Refraction: 1.571
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 470.01
ACD/KOC (pH 5.5): 2846.42
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 470.01
ACD/KOC (pH 7.4): 2846.42
Polar Surface Area: 0 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 154.7±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) =  3.76
    Log Kow (Exper. database match) =  3.98
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0187  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  257 deg C
    VP  (exp database):  8.93E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  29.01
       log Kow used: 3.98 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.94 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL. (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9723 mg/L
    Wat Sol (Exper. database match) =  6.94
       Exper. Ref:  PEARLMAN,RS ET AL. (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.14E-004  atm-m3/mole
   Group Method:   4.25E-004  atm-m3/mole
   Exper Database: 3.08E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.308E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (exp database)
  Log Kaw used:  -1.900  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.880
      Log Koa (experimental database):  6.150

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9024  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6350  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.3263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4914
     BioHC Half-Life (days)     :  31.0000

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.19 Pa (0.00893 mm Hg)
  Log Koa (Exp database): 6.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E-006 
       Octanol/air (Koa) model:  3.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.1E-005 
       Mackay model           :  0.000202 
       Octanol/air (Koa) model:  2.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7747 E-12 cm3/molecule-sec
      Half-Life =     1.579 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6250
      Log Koc:  3.796 

 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 = 2.365 (BCF = 231.5)
       log Kow used: 3.98 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.628  hours
    Half-Life from Model Lake :      143.7  hours   (5.988 days)

 Removal In Wastewater Treatment:
    Total removal:              36.65  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    27.48  percent
    Total to Air:                8.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            35.7         1000       
   Water     17.6            360          1000       
   Soil      76.9            720          1000       
   Sediment  2.14            3.24e+003    0          
     Persistence Time: 443 hr

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