ChemSpider 2D Image | (2R,3S)-2,3-Dipentyloxirane | C12H24O

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

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID9238245

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-2,3-Dipentyloxiran [German] [ACD/IUPAC Name]
(2R,3S)-2,3-Dipentyloxirane [ACD/IUPAC Name]
(2R,3S)-2,3-Dipentyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2,3-dipentyl-, (2R,3S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 235.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 83.8±15.3 °C
Index of Refraction: 1.437
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1514.36
ACD/KOC (pH 5.5): 6576.67
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1514.36
ACD/KOC (pH 7.4): 6576.67
Polar Surface Area: 13 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 218.5±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) =  4.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.898
       log Kow used: 4.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2181 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-003  atm-m3/mole
   Group Method:   4.55E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.685E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.72  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5293
   Biowin2 (Non-Linear Model)     :   0.6569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3798  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1102  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5863
   Biowin6 (MITI Non-Linear Model):   0.5777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0711
 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):  16.9 Pa (0.127 mm Hg)
  Log Koa (Koawin est  ): 5.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-007 
       Octanol/air (Koa) model:  1.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-006 
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  1.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8266 E-12 cm3/molecule-sec
      Half-Life =     0.904 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.03E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.7
      Log Koc:  2.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.067E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.063  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.933 (BCF = 85.77)
       log Kow used: 4.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.00204 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.775  hours
    Half-Life from Model Lake :      133.2  hours   (5.55 days)

 Removal In Wastewater Treatment:
    Total removal:              76.17  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    58.96  percent
    Total to Air:               16.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.8             21.7         1000       
   Water     18.1            208          1000       
   Soil      71.1            416          1000       
   Sediment  7               1.87e+003    0          
     Persistence Time: 279 hr

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