ChemSpider 2D Image | (1R,2R,8aS)-1-{(3E)-6-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexen-1-yl}-2,5,5,8a-tetramethyldecahydro-2-naphthalenol | C30H52O


  • Molecular FormulaC30H52O
  • Average mass428.733 Da
  • Monoisotopic mass428.401825 Da
  • ChemSpider ID10000763
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1R,2R,8aS)-1-{(3E)-6-[(1S)-2,2-Dimethyl-6-methylencyclohexyl]-4-methyl-3-hexen-1-yl}-2,5,5,8a-tetramethyldecahydro-2-naphthalinol [German] [ACD/IUPAC Name]
(1R,2R,8aS)-1-{(3E)-6-[(1S)-2,2-Diméthyl-6-méthylènecyclohexyl]-4-méthyl-3-hexén-1-yl}-2,5,5,8a-tétraméthyldécahydro-2-naphtalénol [French] [ACD/IUPAC Name]
(1R,2R,8aS)-1-{(3E)-6-[(1S)-2,2-Dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexen-1-yl}-2,5,5,8a-tetramethyldecahydro-2-naphthalenol [ACD/IUPAC Name]
2-Naphthalenol, 1-[(3E)-6-[(1S)-2,2-dimethyl-6-methylenecyclohexyl]-4-methyl-3-hexen-1-yl]decahydro-2,5,5,8a-tetramethyl-, (1R,2R,8aS)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 495.3±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 221.9±12.4 °C
Index of Refraction: 1.511
Molar Refractivity: 135.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 11.90
ACD/LogD (pH 5.5): 10.23
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8702095.00
ACD/LogD (pH 7.4): 10.23
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8702095.00
Polar Surface Area: 20 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 36.2±5.0 dyne/cm
Molar Volume: 452.1±5.0 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) =  11.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-011  (Modified Grain method)
    Subcooled liquid VP: 3.58E-009 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):  6.895e-007
       log Kow used: 11.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3615e-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 :   7.80E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.014E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  11.68  (KowWin est)
  Log Kaw used:  -1.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1923
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4032  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6154  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1213
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0162
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.77E-007 Pa (3.58E-009 mm Hg)
  Log Koa (Koawin est  ): 13.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.28 
       Octanol/air (Koa) model:  3.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.7438 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.726 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.07E+006
      Log Koc:  6.705 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 11.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.00078 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.667  hours
    Half-Life from Model Lake :      213.6  hours   (8.901 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00191         0.436        1000       
   Water     0.747           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr


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