ChemSpider 2D Image | 1,2,4a,9-Tetramethyl-1,2,3,4,4a,5,6,14b-octahydropicene | C26H30

1,2,4a,9-Tetramethyl-1,2,3,4,4a,5,6,14b-octahydropicene

  • Molecular FormulaC26H30
  • Average mass342.516 Da
  • Monoisotopic mass342.234741 Da
  • ChemSpider ID163553

More details:

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

1,2,4a,9-Tetramethyl-1,2,3,4,4a,5,6,14b-octahydropicen [German] [ACD/IUPAC Name]
1,2,4a,9-Tetramethyl-1,2,3,4,4a,5,6,14b-octahydropicene [ACD/IUPAC Name]
1,2,4a,9-Tetramethyl-1,2,3,4,4a,5,6,14b-octahydro-picene
1,2,4a,9-Tétraméthyl-1,2,3,4,4a,5,6,14b-octahydropicène [French] [ACD/IUPAC Name]
24,25,26,27-Tetranorursa-1,3,5,7,9,11,13-heptaene, (17ξ,18ξ,19ξ,20ξ)-
Picene, 1,2,3,4,4a,5,6,14b-octahydro-1,2,4a,9-tetramethyl- [ACD/Index Name]
1,2,4a,9-Tetramethyl-1,1a,2,3,4,4a,5,6-octahydropicene
74229-80-4 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 496.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 73.5±0.8 kJ/mol
Flash Point: 252.8±17.3 °C
Index of Refraction: 1.614
Molar Refractivity: 114.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 9.84
ACD/LogD (pH 5.5): 8.93
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1711410.13
ACD/LogD (pH 7.4): 8.93
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1711410.13
Polar Surface Area: 0 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 327.5±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) =  9.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.66E-007 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):  7.928e-006
       log Kow used: 9.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6182e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-004  atm-m3/mole
   Group Method:   1.90E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.360E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.17  (KowWin est)
  Log Kaw used:  -2.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5646
   Biowin2 (Non-Linear Model)     :   0.1362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0056  (months      )
   Biowin4 (Primary Survey Model) :   2.9945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1204
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2609
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.9368
     BioHC Half-Life (days)     : 864.5424

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.55E-005 Pa (2.66E-007 mm Hg)
  Log Koa (Koawin est  ): 11.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0846 
       Octanol/air (Koa) model:  0.0516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.753 
       Mackay model           :  0.871 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2005 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.543 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.847E+007
      Log Koc:  7.267 

 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 = 1.842 (BCF = 69.55)
       log Kow used: 9.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.92  hours   (2.455 days)
    Half-Life from Model Lake :      797.9  hours   (33.25 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0267          3.09         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.1            2.88e+003    1000       
   Sediment  67.5            1.3e+004     0          
     Persistence Time: 4.82e+003 hr

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