ChemSpider 2D Image | 1a,4,8,8-Tetramethyl-2,3,5,6,7,8,8a,8b-octahydro-1aH-cyclohepta[3,4]benzo[1,2-b]oxirene | C15H24O

1a,4,8,8-Tetramethyl-2,3,5,6,7,8,8a,8b-octahydro-1aH-cyclohepta[3,4]benzo[1,2-b]oxirene

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID498807

More details:

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

1a,4,8,8-Tetramethyl-2,3,5,6,7,8,8a,8b-octahydro-1aH-cyclohepta[3,4]benzo[1,2-b]oxiren [German] [ACD/IUPAC Name]
1a,4,8,8-Tetramethyl-2,3,5,6,7,8,8a,8b-octahydro-1aH-cyclohepta[3,4]benzo[1,2-b]oxirene [ACD/IUPAC Name]
1a,4,8,8-Tétraméthyl-2,3,5,6,7,8,8a,8b-octahydro-1aH-cyclohepta[3,4]benzo[1,2-b]oxirène [French] [ACD/IUPAC Name]
2H-Cyclohepta[3,4]benz[1,2-b]oxirene, 1a,3,5,6,7,8,8a,8b-octahydro-1a,4,8,8-tetramethyl- [ACD/Index Name]
β-Himachalene oxide
β-HIMACHALENOXIDE

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

Density: 1.0±0.1 g/cm3
Boiling Point: 285.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 123.2±19.5 °C
Index of Refraction: 1.514
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.64
ACD/BCF (pH 5.5): 1965.23
ACD/KOC (pH 5.5): 7925.42
ACD/LogD (pH 7.4): 4.64
ACD/BCF (pH 7.4): 1965.23
ACD/KOC (pH 7.4): 7925.42
Polar Surface Area: 13 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 33.4±5.0 dyne/cm
Molar Volume: 221.0±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00537  (Modified Grain method)
    Subcooled liquid VP: 0.0148 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):  1.999
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6991 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.789E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0726
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2793  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.1049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9291
 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):  1.97 Pa (0.0148 mm Hg)
  Log Koa (Koawin est  ): 6.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-006 
       Octanol/air (Koa) model:  4.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  3.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0451 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   576.712463 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.861 Min
   Fraction sorbed to airborne particulates (phi): 8.83E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1019
      Log Koc:  3.008 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.469E+000  L/mol-sec
  Ka Half-Life at pH 7:      17.949  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.118 (BCF = 1311)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.277  hours
    Half-Life from Model Lake :      149.3  hours   (6.221 days)

 Removal In Wastewater Treatment:
    Total removal:              79.70  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    71.60  percent
    Total to Air:                7.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00303         0.0466       1000       
   Water     7.6             900          1000       
   Soil      76.5            1.8e+003     1000       
   Sediment  15.9            8.1e+003     0          
     Persistence Time: 1.12e+003 hr

Click to predict properties on the Chemicalize site


Advertisement