ChemSpider 2D Image | clovanediol | C15H26O2

clovanediol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID10195408
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S,2S,5S,8R,9R)-4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecan-2,9-diol [German] [ACD/IUPAC Name]
(1S,2S,5S,8R,9R)-4,4,8-Trimethyltricyclo[6.3.1.01,5]dodecane-2,9-diol [ACD/IUPAC Name]
(1S,2S,5S,8R,9R)-4,4,8-Triméthyltricyclo[6.3.1.01,5]dodécane-2,9-diol [French] [ACD/IUPAC Name]
2649-64-1 [RN]
3a,7-Methano-3aH-cyclopentacyclooctene-3,6-diol, decahydro-1,1,7-trimethyl-, (3S,3aS,6R,7R,9aS)- [ACD/Index Name]
clovanediol
"CLOVANE-2?,9?-DIOL"
(1S,4R,5R,8S,9S)-clovane-5,9-diol
(3S,3aS,6R,7R,9aS)-1,1,7-trimethyldecahydro-3a,7-methanocyclopenta[8]annulene-3,6-diol
[2649-64-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3813SSB4ES [DBID]
UNII:3813SSB4ES [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 319.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.1±6.0 kJ/mol
Flash Point: 141.5±13.6 °C
Index of Refraction: 1.541
Molar Refractivity: 68.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 103.70
ACD/KOC (pH 5.5): 964.96
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 103.70
ACD/KOC (pH 7.4): 964.96
Polar Surface Area: 40 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 217.7±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-007  (Modified Grain method)
    Subcooled liquid VP: 6.44E-006 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):  44.42
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-007  atm-m3/mole
   Group Method:   4.35E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.974E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -4.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3997
   Biowin2 (Non-Linear Model)     :   0.0352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3024  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6850
   Biowin6 (MITI Non-Linear Model):   0.4846
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7415
 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):  0.000859 Pa (6.44E-006 mm Hg)
  Log Koa (Koawin est  ): 8.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00349 
       Octanol/air (Koa) model:  2.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.218 
       Octanol/air (Koa) model:  0.002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.9089 E-12 cm3/molecule-sec
      Half-Life =     0.383 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.11
      Log Koc:  1.733 

 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 = 1.816 (BCF = 65.45)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2028  hours   (84.51 days)
    Half-Life from Model Lake : 2.226E+004  hours   (927.4 days)

 Removal In Wastewater Treatment:
    Total removal:               8.79  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.61  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            9.2          1000       
   Water     17.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.747           8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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