ChemSpider 2D Image | (2R,3S)-2,3-Diethyloxirane | C6H12O

(2R,3S)-2,3-Diethyloxirane

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID9161361
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3S)-2,3-Diethyloxiran [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Diethyloxirane [ACD/IUPAC Name]
(2R,3S)-2,3-Diéthyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2,3-diethyl-, (2R,3S)- [ACD/Index Name]
36611-94-6 [RN]
Oxirane, 2,3-diethyl-, cis-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 113.7±8.0 °C at 760 mmHg
Vapour Pressure: 24.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±3.0 kJ/mol
Flash Point: 13.8±15.3 °C
Index of Refraction: 1.408
Molar Refractivity: 29.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.40
ACD/KOC (pH 5.5): 246.36
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.40
ACD/KOC (pH 7.4): 246.36
Polar Surface Area: 13 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 119.4±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  43.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3583
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-004  atm-m3/mole
   Group Method:   5.73E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -1.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3525
   Biowin2 (Non-Linear Model)     :   0.1367
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5402
   Biowin6 (MITI Non-Linear Model):   0.5414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5506
 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):  5.53E+003 Pa (41.5 mm Hg)
  Log Koa (Koawin est  ): 3.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.42E-010 
       Octanol/air (Koa) model:  9.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.96E-008 
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  7.59E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3483 E-12 cm3/molecule-sec
      Half-Life =     3.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.333 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    :  14.35
      Log Koc:  1.157 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.023E-001  L/mol-sec
  Ka Half-Life at pH 7:     265.389  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.664 (BCF = 4.618)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000373 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.592  hours
    Half-Life from Model Lake :      112.2  hours   (4.675 days)

 Removal In Wastewater Treatment:
    Total removal:              16.29  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:               14.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.9            76.7         1000       
   Water     36.6            360          1000       
   Soil      48.3            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 228 hr




                    

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