ChemSpider 2D Image | 2,7,8-Trimethyl-3-oxatetracyclo[6.3.2.0~1,7~.0~2,4~]tridecane | C15H24O

2,7,8-Trimethyl-3-oxatetracyclo[6.3.2.01,7.02,4]tridecane

  • Molecular FormulaC15H24O
  • Average mass220.350 Da
  • Monoisotopic mass220.182709 Da
  • ChemSpider ID96248

More details:






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

2,7,8-Trimethyl-3-oxatetracyclo[6.3.2.01,7.02,4]tridecan [German] [ACD/IUPAC Name]
2,7,8-Trimethyl-3-oxatetracyclo[6.3.2.01,7.02,4]tridecane [ACD/IUPAC Name]
2,7,8-Triméthyl-3-oxatétracyclo[6.3.2.01,7.02,4]tridécane [French] [ACD/IUPAC Name]
267-753-7 [EINECS]
2H-4,7a-Ethanonaphth(1,2-b)oxirene, octahydro-3a,4,7b-trimethyl-
2H-4,7a-Ethanonaphth[1,2-b]oxirene, octahydro-3a,4,7b-trimethyl- [ACD/Index Name]
67919-67-9 [RN]
Octahydro-3a,4,7b-trimethyl-2H-4,7a-ethanonaphth(1,2-b)oxirene
octahydro-3a,4,7b-trimethyl-2H-4,7a-ethanonaphth[1,2-b]oxirene
2,7,8-TRIMETHYL-3-OXATETRACYCLO[6.3.2.01,7.02,4]TRIDECANE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 264.1±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 96.4±15.3 °C
Index of Refraction: 1.534
Molar Refractivity: 65.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 308.63
ACD/KOC (pH 5.5): 2106.40
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.63
ACD/KOC (pH 7.4): 2106.40
Polar Surface Area: 13 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 37.0±5.0 dyne/cm
Molar Volume: 209.4±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    Subcooled liquid VP: 0.0347 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):  5.348
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-004  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.211E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -1.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4404
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8551  (months      )
   Biowin4 (Primary Survey Model) :   2.9063  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4803
   Biowin6 (MITI Non-Linear Model):   0.3181
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7974
 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):  4.63 Pa (0.0347 mm Hg)
  Log Koa (Koawin est  ): 6.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-007 
       Octanol/air (Koa) model:  4.23E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-005 
       Mackay model           :  5.19E-005 
       Octanol/air (Koa) model:  3.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7034 E-12 cm3/molecule-sec
      Half-Life =     0.999 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.992 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.76E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2160
      Log Koc:  3.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.239E+000  L/mol-sec
  Ka Half-Life at pH 7:       9.737  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.732 (BCF = 539.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00041 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.635  hours
    Half-Life from Model Lake :      164.1  hours   (6.838 days)

 Removal In Wastewater Treatment:
    Total removal:              58.65  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    51.10  percent
    Total to Air:                7.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.831           24           1000       
   Water     6.97            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.27            1.3e+004     0          
     Persistence Time: 1.57e+003 hr




                    

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