ChemSpider 2D Image | 8,9,10,11-Tetrahydrotetraphene | C18H16

8,9,10,11-Tetrahydrotetraphene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID111767

More details:

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

8,9,10,11-Tetrahydrobenz[a]anthracene
8,9,10,11-Tetrahydrobenzo[a]anthracene
8,9,10,11-Tetrahydrotetraphen [German] [ACD/IUPAC Name]
8,9,10,11-Tetrahydrotetraphene [ACD/IUPAC Name]
8,9,10,11-Tétrahydrotétraphène [French] [ACD/IUPAC Name]
Benz(a)anthracene, 8,9,10,11-tetrahydro-
Benz[a]anthracene, 8,9,10,11-tetrahydro- [ACD/Index Name]
67064-62-4 [RN]
68189-45-7 [RN]
8,9,10,11-Tetrahydro-BA
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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: 422.3±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.0±0.8 kJ/mol
Flash Point: 201.2±14.5 °C
Index of Refraction: 1.696
Molar Refractivity: 78.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.36
ACD/LogD (pH 5.5): 5.98
ACD/BCF (pH 5.5): 20709.30
ACD/KOC (pH 5.5): 42765.87
ACD/LogD (pH 7.4): 5.98
ACD/BCF (pH 7.4): 20709.30
ACD/KOC (pH 7.4): 42765.87
Polar Surface Area: 0 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 204.5±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  0.009387
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.023192 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-005  atm-m3/mole
   Group Method:   8.10E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.197E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -2.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.7035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5361  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0148
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4110
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.3939
     BioHC Half-Life (days)     : 2476.6926

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.000252 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.0198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4790 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313E+005
      Log Koc:  5.364 

 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 = 4.158 (BCF = 1.44e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      111.7  hours   (4.655 days)
    Half-Life from Model Lake :       1347  hours   (56.11 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0938          5.77         1000       
   Water     3.05            900          1000       
   Soil      32.2            1.8e+003     1000       
   Sediment  64.7            8.1e+003     0          
     Persistence Time: 2.72e+003 hr

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