ChemSpider 2D Image | (2R)-2-Decyloxirane | C12H24O

(2R)-2-Decyloxirane

  • Molecular FormulaC12H24O
  • Average mass184.318 Da
  • Monoisotopic mass184.182709 Da
  • ChemSpider ID9238244

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-Decyloxiran [German] [ACD/IUPAC Name]
(2R)-2-Decyloxirane [ACD/IUPAC Name]
(2R)-2-Décyloxirane [French] [ACD/IUPAC Name]
109856-85-1 [RN]
Oxirane, 2-decyl-, (2R)- [ACD/Index Name]
(2S)-2-Decyloxirane [ACD/IUPAC Name]
(R)-(+)-1,2-Epoxydodecane
(R)-(+)-1,2-Epoxydoedcane
1,2-Epoxydodecane
220-667-3 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

477141_ALDRICH [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: 250.5±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 105.0±0.0 °C
    Index of Refraction: 1.448
    Molar Refractivity: 57.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 4.81
    ACD/BCF (pH 5.5): 2653.04
    ACD/KOC (pH 5.5): 9824.51
    ACD/LogD (pH 7.4): 4.81
    ACD/BCF (pH 7.4): 2653.04
    ACD/KOC (pH 7.4): 9824.51
    Polar Surface Area: 13 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 213.9±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.103  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.239
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9648 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:   2.74E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.893E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -1.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.869
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4209
   Biowin2 (Non-Linear Model)     :   0.2325
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0815  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6426
   Biowin6 (MITI Non-Linear Model):   0.7482
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3349
 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):  13.1 Pa (0.0983 mm Hg)
  Log Koa (Koawin est  ): 5.869
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E-007 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.27E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  1.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.1187 E-12 cm3/molecule-sec
      Half-Life =     0.815 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.3
      Log Koc:  2.779 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.232E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.783  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.990 (BCF = 97.71)
       log Kow used: 4.79 (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:              77.86  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    62.18  percent
    Total to Air:               15.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.26            19.6         1000       
   Water     13.8            360          1000       
   Soil      73.9            720          1000       
   Sediment  10              3.24e+003    0          
     Persistence Time: 462 hr

    Click to predict properties on the Chemicalize site


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