ChemSpider 2D Image | [(1R,6S,9R)-6,10,10-Trimethyl-11-oxatricyclo[7.2.1.0~1,6~]dodec-2-en-2-yl]methanol | C15H24O2

[(1R,6S,9R)-6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID114085
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(1R,6S,9R)-6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol [ACD/IUPAC Name]
[(1R,6S,9R)-6,10,10-Trimethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-en-2-yl]methanol [German] [ACD/IUPAC Name]
[(1R,6S,9R)-6,10,10-Triméthyl-11-oxatricyclo[7.2.1.01,6]dodéc-2-én-2-yl]méthanol [French] [ACD/IUPAC Name]
2H-3,9a-Methano-1-benzoxepin-9-methanol, 3,4,5,5a,6,7-hexahydro-2,2,5a-trimethyl-, (3R,5aS,9aR)- [ACD/Index Name]
105013-74-9 [RN]
2H-3,9a-Methano-1-benzoxepin-9-methanol, 3,4,5,5a,6,7-hexahydro-2,2,5a-trimethyl-, (3R-(3α,5aα,9aα))-
Dehydrobaimuxinol

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

Density: 1.1±0.1 g/cm3
Boiling Point: 339.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 67.6±6.0 kJ/mol
Flash Point: 138.3±17.4 °C
Index of Refraction: 1.538
Molar Refractivity: 68.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 556.75
ACD/KOC (pH 5.5): 3213.25
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 556.75
ACD/KOC (pH 7.4): 3213.25
Polar Surface Area: 29 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 40.3±5.0 dyne/cm
Molar Volume: 218.4±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-006  (Modified Grain method)
    Subcooled liquid VP: 3.54E-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):  222.8
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  225.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.250E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -6.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.302
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1054
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1918  (months      )
   Biowin4 (Primary Survey Model) :   3.1661  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5424
   Biowin6 (MITI Non-Linear Model):   0.3465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1380
 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):  0.00472 Pa (3.54E-005 mm Hg)
  Log Koa (Koawin est  ): 9.302
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000636 
       Octanol/air (Koa) model:  0.000492 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0224 
       Mackay model           :  0.0484 
       Octanol/air (Koa) model:  0.0379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9641 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 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): 0.0354 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.6
      Log Koc:  2.059 

 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 = 1.654 (BCF = 45.1)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.43E+004  hours   (2679 days)
    Half-Life from Model Lake : 7.015E+005  hours   (2.923E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       0.0278          1.47         1000       
   Water     13.8            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.4             1.3e+004     0          
     Persistence Time: 1.83e+003 hr




                    

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