ChemSpider 2D Image | {(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-Dimethyl-6-[(2R,5R)-4,5,6-trimethyl-2-heptanyl]hexadecahydrodicyclopenta[a,f]naphthalen-1-yl}methanol | C29H52O

{(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-Dimethyl-6-[(2R,5R)-4,5,6-trimethyl-2-heptanyl]hexadecahydrodicyclopenta[a,f]naphthalen-1-yl}methanol

  • Molecular FormulaC29H52O
  • Average mass416.723 Da
  • Monoisotopic mass416.401825 Da
  • ChemSpider ID10388335

  • defined stereocentres - 10 of 11 defined stereocentres

More details:

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

{(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-Diméthyl-6-[(2R,5R)-4,5,6-triméthyl-2-heptanyl]hexadécahydrodicyclopenta[a,f]naphtalén-1-yl}méthanol [French] [ACD/IUPAC Name]
{(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-Dimethyl-6-[(2R,5R)-4,5,6-trimethyl-2-heptanyl]hexadecahydrodicyclopenta[a,f]naphthalen-1-yl}methanol [ACD/IUPAC Name]
{(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-3a,5a-Dimethyl-6-[(2R,5R)-4,5,6-trimethyl-2-heptanyl]hexadecahydrodicyclopenta[a,f]naphthalin-1-yl}methanol [German] [ACD/IUPAC Name]
Dicyclopenta[a,f]naphthalene-1-methanol, hexadecahydro-3a,5a-dimethyl-6-[(1R,4R)-1,3,4,5-tetramethylhexyl]-, (1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 467.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.1±6.0 kJ/mol
Flash Point: 215.8±10.0 °C
Index of Refraction: 1.496
Molar Refractivity: 129.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 10.88
ACD/LogD (pH 5.5): 9.96
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 6208046.00
ACD/LogD (pH 7.4): 9.96
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 6208046.00
Polar Surface Area: 20 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 443.8±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) =  9.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  4.397e-005
       log Kow used: 9.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042445 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-004  atm-m3/mole
   Group Method:   8.68E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.66  (KowWin est)
  Log Kaw used:  -1.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3400
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0140  (months      )
   Biowin4 (Primary Survey Model) :   3.0691  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0998
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5914
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 11.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.0966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6677 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.142E+006
      Log Koc:  6.617 

 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 = 1.167 (BCF = 14.69)
       log Kow used: 9.66 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.85  hours
    Half-Life from Model Lake :      344.1  hours   (14.34 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       0.0425          5.88         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.6            2.88e+003    1000       
   Sediment  66.1            1.3e+004     0          
     Persistence Time: 4.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement