ChemSpider 2D Image | 2-Octadecyloxirane | C20H40O

2-Octadecyloxirane

  • Molecular FormulaC20H40O
  • Average mass296.531 Da
  • Monoisotopic mass296.307922 Da
  • ChemSpider ID80513

More details:






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

243-297-4 [EINECS]
2-Octadecyloxiran [German] [ACD/IUPAC Name]
2-Octadecyloxirane [ACD/IUPAC Name]
2-Octadécyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-octadecyl- [ACD/Index Name]
[19780-16-6]
1,2-EPOXYEICOSANE
19780-16-6 [RN]
Eicosane, epoxy-
MFCD00059157
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 363.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.5±3.0 kJ/mol
Flash Point: 139.6±22.5 °C
Index of Refraction: 1.457
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 8.57
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1096100.13
ACD/LogD (pH 7.4): 8.57
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1096100.13
Polar Surface Area: 13 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 346.0±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) =  8.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.29E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000259 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):  0.0004588
       log Kow used: 8.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00048523 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-002  atm-m3/mole
   Group Method:   4.35E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.349E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.72  (KowWin est)
  Log Kaw used:  -0.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3674
   Biowin2 (Non-Linear Model)     :   0.0580
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8335  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6792  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7041
   Biowin6 (MITI Non-Linear Model):   0.7834
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5428
 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):  0.0345 Pa (0.000259 mm Hg)
  Log Koa (Koawin est  ): 8.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-005 
       Octanol/air (Koa) model:  0.00016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00313 
       Mackay model           :  0.0069 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4231 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00501 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.052E+004
      Log Koc:  4.906 

 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 = 0.952 (BCF = 8.961)
       log Kow used: 8.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0197 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.808  hours
    Half-Life from Model Lake :      164.1  hours   (6.838 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.353           10.5         1000       
   Water     3.74            360          1000       
   Soil      27.9            720          1000       
   Sediment  68              3.24e+003    0          
     Persistence Time: 1.24e+003 hr




                    

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