ChemSpider 2D Image | (2R,3S)-2-Ethyl-3-methyloxirane | C5H10O

(2R,3S)-2-Ethyl-3-methyloxirane

  • Molecular FormulaC5H10O
  • Average mass86.132 Da
  • Monoisotopic mass86.073166 Da
  • ChemSpider ID4932512
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2-Ethyl-3-methyloxiran [German] [ACD/IUPAC Name]
(2R,3S)-2-Ethyl-3-methyloxirane [ACD/IUPAC Name]
(2R,3S)-2-Éthyl-3-méthyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-ethyl-3-methyl-, (2R,3S)- [ACD/Index Name]
Oxirane, 2-ethyl-3-methyl-, cis-
  • Gas Chromatography
    • Retention Index (Kovats):

      658 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 70 C; CAS no: 3203994; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      659 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 3203994; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      660 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 90 C; CAS no: 3203994; Active phase: OV-101; Data type: Kovats RI; Authors: Tarjan, G.; Nyiredy, Sz.; Gyor, M.; Lombosi, E.R.; Lombosi, T.S.; Budahegyi, M.V.; Meszaros, S.Y.; Takacs, J.M., Review. Thirtieth Anniversary of the Retention Index According to Kovats in Gas-Liquid Chromatography, J. Chromatogr., 472, 1989, 1-92.) NIST Spectra nist ri
      658.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 70 C; CAS no: 3203994; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      659.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 3203994; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
      660.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.27 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 3203994; Active phase: OV-101; Phase thickness: 0.9 um; Data type: Kovats RI; Authors: Boneva, S.; Dimov, N., Gas chromatographic separation of C4-C5 epoxides on a glass capillary column coated with OV-101 methylsilicone, Chromatographia, 23(10), 1987, 770-772.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      662 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3203994; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Farkas, O.; Heberger, K.; Zenkevich, I.G., Quantitative structure-retention relationships. XIV. Prediction of gas chromatographic retention indices for saturated O-, N-, and S-heterocyclic compounds, Chemom. Intell. Lab. Syst., 72, 2004, 173-184.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 83.4±8.0 °C at 760 mmHg
Vapour Pressure: 84.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: -3.9±15.3 °C
Index of Refraction: 1.403
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.34
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 128.17
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.18
ACD/KOC (pH 7.4): 128.17
Polar Surface Area: 13 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 101.8±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  75.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -78.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.024e+004
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16687 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-004  atm-m3/mole
   Group Method:   4.06E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.284E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -1.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3592
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0002  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5325
   Biowin6 (MITI Non-Linear Model):   0.5353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5246
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.51E+004 Pa (113 mm Hg)
  Log Koa (Koawin est  ): 3.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-010 
       Octanol/air (Koa) model:  4.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-009 
       Mackay model           :  1.59E-008 
       Octanol/air (Koa) model:  3.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1326 E-12 cm3/molecule-sec
      Half-Life =     5.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.16E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.425
      Log Koc:  0.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.229E-001  L/mol-sec
  Ka Half-Life at pH 7:     248.406  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.286 (BCF = 1.933)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000281 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.881  hours
    Half-Life from Model Lake :      109.2  hours   (4.552 days)

 Removal In Wastewater Treatment:
    Total removal:              13.33  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.65  percent
    Total to Air:               11.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19              120          1000       
   Water     41.6            360          1000       
   Soil      39.2            720          1000       
   Sediment  0.0899          3.24e+003    0          
     Persistence Time: 218 hr




                    

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