ChemSpider 2D Image | 18-Norabietane | C19H34


  • Molecular FormulaC19H34
  • Average mass262.473 Da
  • Monoisotopic mass262.266052 Da
  • ChemSpider ID4953842
  • defined stereocentres - 6 of 6 defined stereocentres

More details:

Featured data source

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

(1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthren [German] [ACD/IUPAC Name]
(1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-dimethyltetradecahydrophenanthrene [ACD/IUPAC Name]
(1S,4aS,4bS,7S,8aS,10aS)-7-Isopropyl-1,4a-diméthyltétradécahydrophénanthrène [French] [ACD/IUPAC Name]
18-Norabietane [Wiki]
Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S,4aS,4bS,7S,8aS,10aS)- [ACD/Index Name]
fichtelite [Wiki]
Phenanthrene, tetradecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1S-(1α,4aα,4bβ,7β,8aα,10aβ))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 330.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 55.0±0.8 kJ/mol
Flash Point: 145.5±12.3 °C
Index of Refraction: 1.476
Molar Refractivity: 83.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 8.82
ACD/LogD (pH 5.5): 7.97
ACD/BCF (pH 5.5): 666640.44
ACD/KOC (pH 5.5): 513229.84
ACD/LogD (pH 7.4): 7.97
ACD/BCF (pH 7.4): 666640.44
ACD/KOC (pH 7.4): 513229.84
Polar Surface Area: 0 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 297.3±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) =  7.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00253 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):  0.002724
       log Kow used: 7.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00030675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E+000  atm-m3/mole
   Group Method:   8.29E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.369E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.41  (KowWin est)
  Log Kaw used:  1.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4387
   Biowin2 (Non-Linear Model)     :   0.0800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4070  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3156  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1699
   Biowin6 (MITI Non-Linear Model):   0.0314
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7451
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.1809
     BioHC Half-Life (days)     : 1516.6626

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.337 Pa (0.00253 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-006 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000321 
       Mackay model           :  0.000711 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.7351 E-12 cm3/molecule-sec
      Half-Life =     0.337 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.63E+005
      Log Koc:  5.420 

 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 = 4.242 (BCF = 1.746e+004)
       log Kow used: 7.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.97 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.654  hours
    Half-Life from Model Lake :      153.9  hours   (6.412 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.51  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    73.61  percent
    Total to Air:               23.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            8.09         1000       
   Water     2.03            900          1000       
   Soil      27.2            1.8e+003     1000       
   Sediment  70.7            8.1e+003     0          
     Persistence Time: 2.94e+003 hr


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