ChemSpider 2D Image | (~2~H_12_)-4a,4b,8a,8b-Tetrahydrobiphenylene | C12D12

(2H12)-4a,4b,8a,8b-Tetrahydrobiphenylene

  • Molecular FormulaC12D12
  • Average mass168.298 Da
  • Monoisotopic mass168.169220 Da
  • ChemSpider ID8686733

  • Non-standard isotope - Non-standard isotope

More details:

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

(2H12)-4a,4b,8a,8b-Tetrahydrobiphenylen [German] [ACD/IUPAC Name]
(2H12)-4a,4b,8a,8b-Tetrahydrobiphenylene [ACD/IUPAC Name]
(2H12)-4a,4b,8a,8b-Tétrahydrobiphénylène [French] [ACD/IUPAC Name]
Biphenylene-d8, 4a,4b,8a,8b-tetrahydro-d4- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 259.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 47.7±0.8 kJ/mol
Flash Point: 85.9±22.2 °C
Index of Refraction: 1.588
Molar Refractivity: 49.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 242.35
ACD/KOC (pH 5.5): 1771.71
ACD/LogD (pH 7.4): 3.44
ACD/BCF (pH 7.4): 242.35
ACD/KOC (pH 7.4): 1771.71
Polar Surface Area: 0 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 148.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.152  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.11
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  0.364  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.016
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6732
   Biowin2 (Non-Linear Model)     :   0.6879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4057
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1272
     BioHC Half-Life (days)     :  13.4031

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  19.1 Pa (0.143 mm Hg)
  Log Koa (Koawin est  ): 3.016
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-007 
       Octanol/air (Koa) model:  2.55E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-006 
       Mackay model           :  1.26E-005 
       Octanol/air (Koa) model:  2.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.2872 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.806 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.000000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.785 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 9.14E-006 (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 = 1.899 (BCF = 79.2)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.0566 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.288  hours
    Half-Life from Model Lake :      118.9  hours   (4.953 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.80  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     5.64  percent
    Total to Air:               90.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.343           0.29         1000       
   Water     64.2            360          1000       
   Soil      33.3            720          1000       
   Sediment  2.24            3.24e+003    0          
     Persistence Time: 96 hr

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