ChemSpider 2D Image | Abietane | C20H36

Abietane

  • Molecular FormulaC20H36
  • Average mass276.500 Da
  • Monoisotopic mass276.281708 Da
  • ChemSpider ID5256821

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

Abietan [German] [ACD/IUPAC Name]
Abietane [ACD/IUPAC Name]
Abiétane [French] [ACD/IUPAC Name]
Phenanthrene, tetradecahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aR,4bS,7S,8aS,10aS)- [ACD/Index Name]
19407-12-6 [RN]
2500550 [Beilstein]

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

CHEBI:35673 [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: 338.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.8±0.8 kJ/mol
Flash Point: 151.4±12.3 °C
Index of Refraction: 1.472
Molar Refractivity: 88.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 9.36
ACD/LogD (pH 5.5): 8.33
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 809029.25
ACD/LogD (pH 7.4): 8.33
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 809029.25
Polar Surface Area: 0 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 315.7±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000493  (Modified Grain method)
    Subcooled liquid VP: 0.0018 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):  0.0009297
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00013781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E+000  atm-m3/mole
   Group Method:   1.17E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  2.030  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.840
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2480
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1639  (months      )
   Biowin4 (Primary Survey Model) :   3.1419  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1837
   Biowin6 (MITI Non-Linear Model):   0.0360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1984
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   4.0739
     BioHC Half-Life (days)     : 11855.5195

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.24 Pa (0.0018 mm Hg)
  Log Koa (Koawin est  ): 5.840
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-005 
       Octanol/air (Koa) model:  1.7E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000451 
       Mackay model           :  0.000999 
       Octanol/air (Koa) model:  1.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9673 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.431 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.907E+005
      Log Koc:  5.592 

 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 = 3.621 (BCF = 4175)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.62 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.697  hours
    Half-Life from Model Lake :      157.9  hours   (6.581 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.38  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    80.02  percent
    Total to Air:               15.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0886          8.86         1000       
   Water     1.44            1.44e+003    1000       
   Soil      28.7            2.88e+003    1000       
   Sediment  69.8            1.3e+004     0          
     Persistence Time: 4.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement