ChemSpider 2D Image | [(1S,3aR,5aR,6S,8aS)-1,3a,6-Trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalen-2-yl]methanol | C15H24O

[(1S,3aR,5aR,6S,8aS)-1,3a,6-Trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalen-2-yl]methanol

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID552213
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

[(1S,3aR,5aR,6S,8aS)-1,3a,6-Trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalen-2-yl]methanol [ACD/IUPAC Name]
[(1S,3aR,5aR,6S,8aS)-1,3a,6-Trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalen-2-yl]methanol [German] [ACD/IUPAC Name]
[(1S,3aR,5aR,6S,8aS)-1,3a,6-Triméthyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalén-2-yl]méthanol [French] [ACD/IUPAC Name]
Cyclopenta[c]pentalene-2-methanol, 1,3a,4,5,5a,6,7,8-octahydro-1,3a,6-trimethyl-, (1S,3aR,5aR,6S,8aS)- [ACD/Index Name]
Cyclopenta[c]pentalene-2-methanol, 1,3a,4,5,5a,6,7,8-octahydro-1,3a,6-trimethyl-, (1S,3aR,5aR,8aS)- [ACD/Index Name]
(1,3a,6-Trimethyl-1,3a,4,5,5a,6,7,8-octahydro-cyclopenta[c]pentalen-2-yl)-methanol
rel-[(1R,3aS,5aS,6R,8aR)-1,3a,6-trimethyl-1,3a,4,5,5a,6,7,8-octahydrocyclopenta[c]pentalen-2-yl]methanol
Subergorgiol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 316.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.6±6.0 kJ/mol
Flash Point: 121.4±15.6 °C
Index of Refraction: 1.537
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.54
ACD/BCF (pH 5.5): 1672.81
ACD/KOC (pH 5.5): 7062.21
ACD/LogD (pH 7.4): 4.54
ACD/BCF (pH 7.4): 1672.81
ACD/KOC (pH 7.4): 7062.21
Polar Surface Area: 20 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 38.2±5.0 dyne/cm
Molar Volume: 213.0±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-005  (Modified Grain method)
    Subcooled liquid VP: 9.67E-005 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):  12.57
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.951E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -3.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4335
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4479  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3524  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5260
   Biowin6 (MITI Non-Linear Model):   0.2769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3476
 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):  0.0129 Pa (9.67E-005 mm Hg)
  Log Koa (Koawin est  ): 7.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00833 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.00158 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3125 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.292 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1313
      Log Koc:  3.118 

 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 = 2.858 (BCF = 720.4)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      69.95  hours   (2.915 days)
    Half-Life from Model Lake :      887.6  hours   (36.98 days)

 Removal In Wastewater Treatment:
    Total removal:              62.31  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.50  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0634          1.53         1000       
   Water     14              900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  13.8            8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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