ChemSpider 2D Image | (2aS,4aR)-2,2,4a,8-Tetramethyldecahydrocyclobuta[c]inden-8-ol | C15H26O

(2aS,4aR)-2,2,4a,8-Tetramethyldecahydrocyclobuta[c]inden-8-ol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID115867

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(2aS,4aR)-2,2,4a,8-Tetramethyldecahydrocyclobuta[c]inden-8-ol [ACD/IUPAC Name]
(2aS,4aR)-2,2,4a,8-Tetramethyldecahydrocyclobuta[c]inden-8-ol [German] [ACD/IUPAC Name]
(2aS,4aR)-2,2,4a,8-Tétraméthyldécahydrocyclobuta[c]indén-8-ol [French] [ACD/IUPAC Name]
Cyclobut[c]inden-8-ol, decahydro-2,2,4a,8-tetramethyl-, (2aS,4aR)- [ACD/Index Name]
(2As,4aR)-2,2,4a,8-tetramethyl-2a,3,4,5,6,7-hexahydro-1H-cyclobuta[i]inden-8-ol
(4AR,8BS)-2,2,4A,8-TETRAMETHYL-DECAHYDROCYCLOBUTA[D]INDEN-8-OL
(4AR,8BS)-2,2,4A,8-TETRAMETHYL-HEXAHYDRO-1H-CYCLOBUTA[D]INDEN-8-OL
109785-99-1 [RN]
Cyclobut(c)inden-8-ol, decahydro-2,2,4a,8-tetramethyl-, (2aS-(2aα,4aβ,8β,8aR*))-
Panasinsanol B

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

Density: 1.0±0.1 g/cm3
Boiling Point: 250.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.7±6.0 kJ/mol
Flash Point: 103.3±10.9 °C
Index of Refraction: 1.522
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1646.81
ACD/KOC (pH 5.5): 6983.48
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1646.81
ACD/KOC (pH 7.4): 6983.48
Polar Surface Area: 20 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 37.3±5.0 dyne/cm
Molar Volume: 219.5±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    Subcooled liquid VP: 0.000606 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):  10.4
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-005  atm-m3/mole
   Group Method:   1.47E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.008E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0940
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8593  (months      )
   Biowin4 (Primary Survey Model) :   2.9131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4535
   Biowin6 (MITI Non-Linear Model):   0.2828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4998
 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):  0.0808 Pa (0.000606 mm Hg)
  Log Koa (Koawin est  ): 8.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  2.47E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.00197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2015 E-12 cm3/molecule-sec
      Half-Life =     0.955 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  913.9
      Log Koc:  2.961 

 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 = 2.922 (BCF = 835.5)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      595.5  hours   (24.81 days)
    Half-Life from Model Lake :       6621  hours   (275.9 days)

 Removal In Wastewater Treatment:
    Total removal:              66.00  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    65.38  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.398           22.9         1000       
   Water     10.6            1.44e+003    1000       
   Soil      72.4            2.88e+003    1000       
   Sediment  16.6            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

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