ChemSpider 2D Image | 1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol | C10H18O3

1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID163936

More details:

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

1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octan-4,6-diol [German] [ACD/IUPAC Name]
1,3,3-Trimethyl-2-oxabicyclo[2.2.2]octane-4,6-diol [ACD/IUPAC Name]
1,3,3-Triméthyl-2-oxabicyclo[2.2.2]octane-4,6-diol [French] [ACD/IUPAC Name]
2-Oxabicyclo[2.2.2]octane-4,6-diol, 1,3,3-trimethyl- [ACD/Index Name]
(1R,2R,4R)-1,8-Epoxy-p-menthane-2,4-diol
99765-58-9 [RN]

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 291.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 130.0±23.2 °C
Index of Refraction: 1.541
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.91
ACD/KOC (pH 5.5): 74.81
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.91
ACD/KOC (pH 7.4): 74.81
Polar Surface Area: 50 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 155.9±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000103  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  1.924e+004
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0187e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.72E-010  atm-m3/mole
   Group Method:   2.56E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -7.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0815
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2384  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5964
   Biowin6 (MITI Non-Linear Model):   0.4703
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8504
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 8.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  6.98E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.00555 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6909 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.938 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.938E+006  hours   (1.224E+005 days)
    Half-Life from Model Lake : 3.205E+007  hours   (1.335E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.00369         5.88         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


Advertisement