ChemSpider 2D Image | 1,11-Dimethyl-1,2,3,4-tetrahydrochrysene | C20H20

1,11-Dimethyl-1,2,3,4-tetrahydrochrysene

  • Molecular FormulaC20H20
  • Average mass260.373 Da
  • Monoisotopic mass260.156494 Da
  • ChemSpider ID36786

More details:

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

1,11-Dimethyl-1,2,3,4-tetrahydrochrysen [German] [ACD/IUPAC Name]
1,11-Dimethyl-1,2,3,4-tetrahydrochrysene [ACD/IUPAC Name]
1,11-Diméthyl-1,2,3,4-tétrahydrochrysène [French] [ACD/IUPAC Name]
52171-94-5 [RN]
Chrysene, 1,2,3,4-tetrahydro-1,11-dimethyl- [ACD/Index Name]
Chrysene, 1,11-dimethyl-1,2,3,4-tetrahydro-
CHRYSENE,1,2,3,4-TETRAHYDRO-1,11-DIMETHYL-

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

7DA2UZ6ON6 [DBID]
UNII:7DA2UZ6ON6 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 66.4±0.8 kJ/mol
Flash Point: 210.9±17.3 °C
Index of Refraction: 1.654
Molar Refractivity: 88.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.53
ACD/BCF (pH 5.5): 54100.82
ACD/KOC (pH 5.5): 85037.27
ACD/LogD (pH 7.4): 6.53
ACD/BCF (pH 7.4): 54100.82
ACD/KOC (pH 7.4): 85037.27
Polar Surface Area: 0 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 240.8±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) =  7.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-007  (Modified Grain method)
    Subcooled liquid VP: 7.89E-006 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):  0.0009858
       log Kow used: 7.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-005  atm-m3/mole
   Group Method:   1.20E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.27  (KowWin est)
  Log Kaw used:  -2.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7876
   Biowin2 (Non-Linear Model)     :   0.7393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3992  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0109
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7265
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.6860
     BioHC Half-Life (days)     : 485.3319

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00105 Pa (7.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00285 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0934 
       Mackay model           :  0.186 
       Octanol/air (Koa) model:  0.112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.0340 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.454E+005
      Log Koc:  5.810 

 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 = 4.434 (BCF = 2.718e+004)
       log Kow used: 7.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      80.38  hours   (3.349 days)
    Half-Life from Model Lake :       1012  hours   (42.17 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.0503          3.42         1000       
   Water     2.03            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.2            8.1e+003     0          
     Persistence Time: 3.06e+003 hr

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