ChemSpider 2D Image | 2,3-Dibutyloxirane | C10H20O

2,3-Dibutyloxirane

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID93682

More details:






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

2,3-Dibutyloxiran [German] [ACD/IUPAC Name]
2,3-Dibutyloxirane [ACD/IUPAC Name]
2,3-Dibutyloxirane [French] [ACD/IUPAC Name]
258-449-5 [EINECS]
53248-86-5 [RN]
Oxirane, 2,3-dibutyl- [ACD/Index Name]
2,3-Dibutyloxirane, trans-
5412-33-9 [RN]
Decane, 5,6-epoxy, trans
trans-5,6-Epoxydecane

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

NSC245868 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1067 (estimated with error: 68) NIST Spectra mainlib_75794
      1138 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 120 C; CAS no: 2165619; Active phase: SE-30; Data type: Kovats RI; Authors: Bierl, B.A.; Beroza, M.; Aldridge, M.H., Effect of functional-group position on retention indices of six classes of compounds on four stationary phases, J. Chromatogr. Sci., 10, 1972, 712-715.) 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: 198.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 63.3±15.3 °C
Index of Refraction: 1.431
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 390.40
ACD/KOC (pH 5.5): 2492.36
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 390.40
ACD/KOC (pH 7.4): 2492.36
Polar Surface Area: 13 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 185.5±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.883  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.85
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-003  atm-m3/mole
   Group Method:   2.28E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.960E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5426
   Biowin2 (Non-Linear Model)     :   0.7403
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4418  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1507  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5709
   Biowin6 (MITI Non-Linear Model):   0.5656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0191
 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):  108 Pa (0.807 mm Hg)
  Log Koa (Koawin est  ): 5.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.79E-008 
       Octanol/air (Koa) model:  2.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-006 
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.0005 E-12 cm3/molecule-sec
      Half-Life =     1.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166
      Log Koc:  2.220 

 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 = 2.177 (BCF = 150.3)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.00116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.907  hours
    Half-Life from Model Lake :      125.6  hours   (5.234 days)

 Removal In Wastewater Treatment:
    Total removal:              43.70  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    16.87  percent
    Total to Air:               26.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.16            28.5         1000       
   Water     20.3            208          1000       
   Soil      73.6            416          1000       
   Sediment  0.973           1.87e+003    0          
     Persistence Time: 258 hr




                    

Click to predict properties on the Chemicalize site






Advertisement