ChemSpider 2D Image | Octane, 3,4-epoxy-2,2,7,7-tetramethyl- | C12H24O

Octane, 3,4-epoxy-2,2,7,7-tetramethyl-

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID479182

More details:

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

2-(3,3-Dimethylbutyl)-3-(2-methyl-2-propanyl)oxiran [German] [ACD/IUPAC Name]
2-(3,3-Dimethylbutyl)-3-(2-methyl-2-propanyl)oxirane [ACD/IUPAC Name]
2-(3,3-Diméthylbutyl)-3-(2-méthyl-2-propanyl)oxirane [French] [ACD/IUPAC Name]
Octane, 3,4-epoxy-2,2,7,7-tetramethyl-
Oxirane, 2-(3,3-dimethylbutyl)-3-(1,1-dimethylethyl)- [ACD/Index Name]
2-tert-Butyl-3-(3,3-dimethylbutyl)oxirane

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

Density: 0.9±0.1 g/cm3
Boiling Point: 203.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 71.2±15.3 °C
Index of Refraction: 1.444
Molar Refractivity: 56.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.25
ACD/BCF (pH 5.5): 997.87
ACD/KOC (pH 5.5): 4879.06
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 997.87
ACD/KOC (pH 7.4): 4879.06
Polar Surface Area: 13 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 214.2±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.881  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.582
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-003  atm-m3/mole
   Group Method:   6.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.818E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.579
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0554
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3589  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4267
   Biowin6 (MITI Non-Linear Model):   0.1997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4362
 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):  107 Pa (0.806 mm Hg)
  Log Koa (Koawin est  ): 5.579
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-008 
       Octanol/air (Koa) model:  9.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  7.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5459 E-12 cm3/molecule-sec
      Half-Life =     2.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.6
      Log Koc:  2.390 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.054E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.727  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.762 (BCF = 578.4)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.775  hours
    Half-Life from Model Lake :      133.2  hours   (5.55 days)

 Removal In Wastewater Treatment:
    Total removal:              70.47  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    48.13  percent
    Total to Air:               21.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            56.5         1000       
   Water     8.5             900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  6.37            8.1e+003     0          
     Persistence Time: 978 hr

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