ChemSpider 2D Image | 2-tert-Butyl-3-methyloxirane | C7H14O

2-tert-Butyl-3-methyloxirane

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID473433

More details:

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

2-Methyl-3-(2-methyl-2-propanyl)oxiran [German] [ACD/IUPAC Name]
2-Methyl-3-(2-methyl-2-propanyl)oxirane [ACD/IUPAC Name]
2-Méthyl-3-(2-méthyl-2-propanyl)oxirane [French] [ACD/IUPAC Name]
2-tert-Butyl-3-methyloxirane
Oxirane, 2-(1,1-dimethylethyl)-3-methyl- [ACD/Index Name]
53897-30-6 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 108.4±8.0 °C at 760 mmHg
Vapour Pressure: 30.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 15.2±15.3 °C
Index of Refraction: 1.430
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 15.29
ACD/KOC (pH 5.5): 245.12
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 15.29
ACD/KOC (pH 7.4): 245.12
Polar Surface Area: 13 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 130.5±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1529
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4591.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-004  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -1.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1619
   Biowin2 (Non-Linear Model)     :   0.0226
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7260  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4680
   Biowin6 (MITI Non-Linear Model):   0.3407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0052
 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):  5.53E+003 Pa (41.5 mm Hg)
  Log Koa (Koawin est  ): 3.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-010 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-008 
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  1.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3183 E-12 cm3/molecule-sec
      Half-Life =     8.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.15E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.93
      Log Koc:  1.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.058E-001  L/mol-sec
  Ka Half-Life at pH 7:       2.076  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.957 (BCF = 9.058)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000496 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.352  hours
    Half-Life from Model Lake :      115.3  hours   (4.802 days)

 Removal In Wastewater Treatment:
    Total removal:              19.93  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.00  percent
    Total to Air:               17.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       15.4            195          1000       
   Water     30.5            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.142           8.1e+003     0          
     Persistence Time: 353 hr

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