ChemSpider 2D Image | {(4aR,5S,6R,8aS)-5-[(3S)-3-Hydroxy-3-methyl-4-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl acetate | C22H36O3

{(4aR,5S,6R,8aS)-5-[(3S)-3-Hydroxy-3-methyl-4-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl acetate

  • Molecular FormulaC22H36O3
  • Average mass348.519 Da
  • Monoisotopic mass348.266449 Da
  • ChemSpider ID552858

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

{(4aR,5S,6R,8aS)-5-[(3S)-3-Hydroxy-3-methyl-4-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl}methyl acetate [ACD/IUPAC Name]
{(4aR,5S,6R,8aS)-5-[(3S)-3-Hydroxy-3-methyl-4-penten-1-yl]-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl}methyl-acetat [German] [ACD/IUPAC Name]
1-Naphthalenepropanol, 5-[(acetyloxy)methyl]-α-ethenyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a-tetramethyl-, (αS,1S,2R,4aS,8aR)- [ACD/Index Name]
Acétate de {(4aR,5S,6R,8aS)-5-[(3S)-3-hydroxy-3-méthyl-4-pentén-1-yl]-5,6,8a-triméthyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl}méthyle [French] [ACD/IUPAC Name]
[(4aR,5S,6R,8aS)-5-(3-hydroxy-3-methylpent-4-en-1-yl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]methyl rel-acetate
13-Hydroxy-18-acetoxy-cis-cleroda-3,14-diene
1-Naphthalenepropanol, 5-[(acetyloxy)methyl]-α-ethenyl-1,2,3,4,4a,7,8,8a-octahydro-α,1,2,4a-tetramethyl-, (1S,2R,4aS,8aR)- [ACD/Index Name]
Acetic acid 5-(3-hydroxy-3-methyl-pent-4-enyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydro-naphthalen-1-ylmethyl ester
Rigidusol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 159.1±16.8 °C
Index of Refraction: 1.487
Molar Refractivity: 102.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 5.96
ACD/BCF (pH 5.5): 20077.41
ACD/KOC (pH 5.5): 41827.73
ACD/LogD (pH 7.4): 5.96
ACD/BCF (pH 7.4): 20077.41
ACD/KOC (pH 7.4): 41827.73
Polar Surface Area: 47 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 356.7±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-008  (Modified Grain method)
    Subcooled liquid VP: 2.53E-007 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):  0.05167
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11639 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -5.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2040
   Biowin2 (Non-Linear Model)     :   0.0461
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9328  (months      )
   Biowin4 (Primary Survey Model) :   3.1135  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5007
   Biowin6 (MITI Non-Linear Model):   0.1537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0099
 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):  3.37E-005 Pa (2.53E-007 mm Hg)
  Log Koa (Koawin est  ): 11.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0889 
       Octanol/air (Koa) model:  0.101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.763 
       Mackay model           :  0.877 
       Octanol/air (Koa) model:  0.89 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.6068 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.961 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.82 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8633
      Log Koc:  3.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.347 (BCF = 2.224e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5207  hours   (217 days)
    Half-Life from Model Lake : 5.696E+004  hours   (2373 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.0129          1.26         1000       
   Water     1.88            1.44e+003    1000       
   Soil      32.7            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.41e+003 hr

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