ChemSpider 2D Image | (1S,2R,7R,9S,11R)-2,6,6,9-Tetramethyltricyclo[5.4.0.0~2,9~]undecane-8,11-diol | C15H26O2

(1S,2R,7R,9S,11R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecane-8,11-diol

  • Molecular FormulaC15H26O2
  • Average mass238.366 Da
  • Monoisotopic mass238.193283 Da
  • ChemSpider ID103146

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(1S,2R,7R,9S,11R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecan-8,11-diol [German] [ACD/IUPAC Name]
(1S,2R,7R,9S,11R)-2,6,6,9-Tetramethyltricyclo[5.4.0.02,9]undecane-8,11-diol [ACD/IUPAC Name]
(1S,2R,7R,9S,11R)-2,6,6,9-Tétraméthyltricyclo[5.4.0.02,9]undécane-8,11-diol [French] [ACD/IUPAC Name]
1,4-Methanoazulene-3,9-diol, decahydro-1,5,5,8a-tetramethyl-, (1S,3R,3aS,4R,8aR)- [ACD/Index Name]
1,4-Methanoazulene-3,9-diol, decahydro-1,5,5,8a-tetramethyl-, (1S-(1α,3α,3aβ,4α,8aβ,9S*))-
1,4-Methanoazulene-3,9-diol, decahydro-1,5,5,8a-tetramethyl-, (1S,3R,3aS,4R,8aR,9R)- [ACD/Index Name]
1,4-Methanoazulene-3,9-diol,decahydro-1,5,5,8a-tetramethyl-, (1S,3R,3aS,4R,8aR,9R)-
18374-83-9 [RN]
24268-26-6 [RN]
26724-00-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 321.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 65.2±6.0 kJ/mol
Flash Point: 142.3±13.6 °C
Index of Refraction: 1.538
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.66
ACD/KOC (pH 5.5): 862.56
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.66
ACD/KOC (pH 7.4): 862.56
Polar Surface Area: 40 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 219.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  100.6
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.8 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:   5.23E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.835E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -4.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.589
      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)    :   0.6584
   Biowin6 (MITI Non-Linear Model):   0.3442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5416
 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):  0.00119 Pa (8.89E-006 mm Hg)
  Log Koa (Koawin est  ): 7.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  9.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0838 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.000762 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.0307 E-12 cm3/molecule-sec
      Half-Life =     0.464 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.14
      Log Koc:  1.700 

 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 = 1.496 (BCF = 31.32)
       log Kow used: 2.85 (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:               4.62  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.393           11.1         1000       
   Water     19.4            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.318           8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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