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

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

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID9943189
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-2-Isopropyl-3-methyloxiran [German] [ACD/IUPAC Name]
(2S,3R)-2-Isopropyl-3-methyloxirane [ACD/IUPAC Name]
(2S,3R)-2-Isopropyl-3-méthyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-methyl-3-(1-methylethyl)-, (2R,3S)- [ACD/Index Name]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 92.8±8.0 °C at 760 mmHg
Vapour Pressure: 57.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 4.4±15.3 °C
Index of Refraction: 1.419
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.97
ACD/KOC (pH 5.5): 193.33
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.97
ACD/KOC (pH 7.4): 193.33
Polar Surface Area: 13 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 23.0±3.0 dyne/cm
Molar Volume: 116.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  78.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4140
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9443.6 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:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.508E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -1.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.517
      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)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.3157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2532
 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):  1.01E+004 Pa (76 mm Hg)
  Log Koa (Koawin est  ): 3.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.96E-010 
       Octanol/air (Koa) model:  8.07E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.07E-008 
       Mackay model           :  2.37E-008 
       Octanol/air (Koa) model:  6.46E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5372 E-12 cm3/molecule-sec
      Half-Life =     3.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.286 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.72E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.72
      Log Koc:  1.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.320E-001  L/mol-sec
  Ka Half-Life at pH 7:     345.750  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.608 (BCF = 4.054)
       log Kow used: 1.70 (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:              16.26  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.72  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       15.2            72.6         1000       
   Water     38.1            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 221 hr




                    

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