ChemSpider 2D Image | 2-tert-butyl-3-ethyloxirane | C8H16O

2-tert-butyl-3-ethyloxirane

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID473430

More details:






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

2-Ethyl-3-(2-methyl-2-propanyl)oxiran [German] [ACD/IUPAC Name]
2-Ethyl-3-(2-methyl-2-propanyl)oxirane [ACD/IUPAC Name]
2-Éthyl-3-(2-méthyl-2-propanyl)oxirane [French] [ACD/IUPAC Name]
2-tert-butyl-3-ethyloxirane
Oxirane, 2-(1,1-dimethylethyl)-3-ethyl- [ACD/Index Name]
Oxirane, 2-(1,1-dimethylethyl)-3-ethyl-, cis-
oxirane, 2-t-butyl-3-ethyl-

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

Density: 0.9±0.1 g/cm3
Boiling Point: 136.4±8.0 °C at 760 mmHg
Vapour Pressure: 9.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 31.0±15.3 °C
Index of Refraction: 1.431
Molar Refractivity: 38.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.05
ACD/KOC (pH 5.5): 522.81
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.05
ACD/KOC (pH 7.4): 522.81
Polar Surface Area: 13 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 148.1±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  16.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  516.8
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1497.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-004  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.321E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -1.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1552
   Biowin2 (Non-Linear Model)     :   0.0186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6950  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.3462
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0312
 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):  2.03E+003 Pa (15.2 mm Hg)
  Log Koa (Koawin est  ): 4.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-009 
       Octanol/air (Koa) model:  3.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-008 
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  3.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5341 E-12 cm3/molecule-sec
      Half-Life =     4.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.650 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.71
      Log Koc:  1.515 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  9.903E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.218  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.335 (BCF = 21.64)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  0.000658 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.163  hours
    Half-Life from Model Lake :      118.5  hours   (4.939 days)

 Removal In Wastewater Treatment:
    Total removal:              24.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:               21.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.93            101          1000       
   Water     21.3            900          1000       
   Soil      69.5            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 465 hr




                    

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