ChemSpider 2D Image | (2S)-2-Butyloxirane | C6H12O

(2S)-2-Butyloxirane

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID1266722

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Butyloxiran [German] [ACD/IUPAC Name]
(2S)-2-Butyloxirane [ACD/IUPAC Name]
(2S)-2-Butyloxirane [French] [ACD/IUPAC Name]
130404-08-9 [RN]
Oxirane, 2-butyl-, (2S)- [ACD/Index Name]
(s)-1,2-epoxyhexane
(S)-2-Butyloxirane
[130404-08-9] [RN]
1436-34-6 [RN]
2-Butyloxirane [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01609014 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 117.1±8.0 °C at 760 mmHg
    Vapour Pressure: 21.1±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.1±3.0 kJ/mol
    Flash Point: 21.8±21.9 °C
    Index of Refraction: 1.426
    Molar Refractivity: 29.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.18
    ACD/KOC (pH 5.5): 142.78
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.18
    ACD/KOC (pH 7.4): 142.78
    Polar Surface Area: 13 Å2
    Polarizability: 11.7±0.5 10-24cm3
    Surface Tension: 29.8±3.0 dyne/cm
    Molar Volume: 114.9±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) =  1.85
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Deneer,JW et al. (1988)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83  (Modified Grain method)
    MP  (exp database):  93-95 deg C
    Subcooled liquid VP: 31 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2525
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5405.5 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:   3.46E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -1.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4609
   Biowin2 (Non-Linear Model)     :   0.5002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2675  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5965
   Biowin6 (MITI Non-Linear Model):   0.7195
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1789
 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):  4.13E+003 Pa (31 mm Hg)
  Log Koa (Koawin est  ): 3.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-010 
       Octanol/air (Koa) model:  1.44E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-008 
       Mackay model           :  5.81E-008 
       Octanol/air (Koa) model:  1.15E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6404 E-12 cm3/molecule-sec
      Half-Life =     2.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.28
      Log Koc:  1.184 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  5.958E-002  L/mol-sec
  Ka Half-Life at pH 7:       3.686  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 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:              16.38  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:               14.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13              55.3         1000       
   Water     32.3            208          1000       
   Soil      54.6            416          1000       
   Sediment  0.0985          1.87e+003    0          
     Persistence Time: 191 hr

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