ChemSpider 2D Image | 5,6,11,12-Tetrahydrochrysene | C18H16

5,6,11,12-Tetrahydrochrysene

  • Molecular FormulaC18H16
  • Average mass232.320 Da
  • Monoisotopic mass232.125198 Da
  • ChemSpider ID146761

More details:

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

5,6,11,12-Tetrahydrochrysen [German] [ACD/IUPAC Name]
5,6,11,12-Tetrahydrochrysene [ACD/IUPAC Name]
5,6,11,12-Tétrahydrochrysène [French] [ACD/IUPAC Name]
Chrysene, 5,6,11,12-tetrahydro- [ACD/Index Name]
18930-97-7 [RN]
21691-84-9 [RN]
Chrysene,5,6,11,12-tetrahydro-
MFCD26954582

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

Density: 1.1±0.1 g/cm3
Boiling Point: 377.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.1±0.8 kJ/mol
Flash Point: 198.3±18.6 °C
Index of Refraction: 1.655
Molar Refractivity: 74.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.38
ACD/LogD (pH 5.5): 5.76
ACD/BCF (pH 5.5): 13955.85
ACD/KOC (pH 5.5): 32240.72
ACD/LogD (pH 7.4): 5.76
ACD/BCF (pH 7.4): 13955.85
ACD/KOC (pH 7.4): 32240.72
Polar Surface Area: 0 Å2
Polarizability: 29.6±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 203.2±5.0 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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  0.2629
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.860E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 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) :   3.8869
     BioHC Half-Life (days)     : 7707.3535

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.7487 E-12 cm3/molecule-sec
      Half-Life =     0.639 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+005
      Log Koc:  5.373 

 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 = 3.854 (BCF = 7148)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      49.52  hours   (2.063 days)
    Half-Life from Model Lake :      668.1  hours   (27.84 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.94  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.266           15.3         1000       
   Water     4.47            900          1000       
   Soil      37.6            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 2.32e+003 hr

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