ChemSpider 2D Image | ent-cassa-12,15-diene | C20H32

ent-cassa-12,15-diene

  • Molecular FormulaC20H32
  • Average mass272.468 Da
  • Monoisotopic mass272.250397 Da
  • ChemSpider ID9646113

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5β,8α,9β,10α,14β)-14-Methyl-13-vinylpodocarp-12-en [German] [ACD/IUPAC Name]
(5β,8α,9β,10α,14β)-14-Methyl-13-vinylpodocarp-12-ene [ACD/IUPAC Name]
(5β,8α,9β,10α,14β)-14-Méthyl-13-vinylpodocarp-12-ène [French] [ACD/IUPAC Name]
ent-cassa-12,15-diene
Phenanthrene, 7-ethenyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydro-1,1,4a,8-tetramethyl-, (4aS,4bR,8S,8aR,10aR)- [ACD/Index Name]
(4aS,4bR,8S,8aR,10aR)-7-ethenyl-1,1,4a,8-tetramethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthrene
(5β,8α,9β,10α,14β)-13-ethenyl-14-methylpodocarp-12-ene
ent-cassa-12,15-diene
5β,8α,9β,10α,14β-13-ethenyl-14-methylpodocarp-12-ene
5β,8α,9β,10α,14β-14-methyl-13-vinylpodocarp-12-ene

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

CHEBI:50060 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 343.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.5±0.8 kJ/mol
Flash Point: 153.9±13.6 °C
Index of Refraction: 1.519
Molar Refractivity: 89.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.60
ACD/LogD (pH 5.5): 7.63
ACD/BCF (pH 5.5): 372402.00
ACD/KOC (pH 5.5): 338301.22
ACD/LogD (pH 7.4): 7.63
ACD/BCF (pH 7.4): 372402.00
ACD/KOC (pH 7.4): 338301.22
Polar Surface Area: 0 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 295.7±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) =  7.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00028  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  0.001516
       log Kow used: 7.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037409 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.622E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.65  (KowWin est)
  Log Kaw used:  1.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2500
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1728  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2313
   Biowin6 (MITI Non-Linear Model):   0.0308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0070
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.0183
     BioHC Half-Life (days)     : 10431.3994

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 6.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  3.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  2.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.0996 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.782 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.178E+005
      Log Koc:  5.621 

 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 = 3.924 (BCF = 8403)
       log Kow used: 7.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.866 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.686  hours
    Half-Life from Model Lake :      156.8  hours   (6.533 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.58  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    84.39  percent
    Total to Air:               10.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00847         0.773        1000       
   Water     1.44            1.44e+003    1000       
   Soil      29.5            2.88e+003    1000       
   Sediment  69.1            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

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