ChemSpider 2D Image | Oleyl glycidyl ether | C21H40O2

Oleyl glycidyl ether

  • Molecular FormulaC21H40O2
  • Average mass324.541 Da
  • Monoisotopic mass324.302826 Da
  • ChemSpider ID4940567
  • Double-bond stereo - Double-bond stereo


More details:






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

(Oleyloxymethyl)oxirane
(Z)-((Octadec-9-enyloxy)methyl)oxirane
2-{[(9Z)-9-Octadecen-1-yloxy]methyl}oxiran [German] [ACD/IUPAC Name]
2-{[(9Z)-9-Octadecen-1-yloxy]methyl}oxirane [ACD/IUPAC Name]
2-{[(9Z)-9-Octadécén-1-yloxy]méthyl}oxirane [French] [ACD/IUPAC Name]
2-{[(9Z)-Octadec-9-en-1-yloxy]methyl}oxirane
262-268-7 [EINECS]
Oleyl glycidyl ether
Oxirane, (((9Z)-9-octadecenyloxy)methyl)-
Oxirane, 2-[[(9Z)-9-octadecen-1-yloxy]methyl]- [ACD/Index Name]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 417.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 131.7±23.5 °C
Index of Refraction: 1.468
Molar Refractivity: 100.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 7.76
ACD/BCF (pH 5.5): 465962.22
ACD/KOC (pH 5.5): 397171.03
ACD/LogD (pH 7.4): 7.76
ACD/BCF (pH 7.4): 465962.22
ACD/KOC (pH 7.4): 397171.03
Polar Surface Area: 22 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 33.5±3.0 dyne/cm
Molar Volume: 362.4±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) =  7.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.85E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-005 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):  0.002159
       log Kow used: 7.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-004  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.74  (KowWin est)
  Log Kaw used:  -2.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0067
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7630  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5852
   Biowin6 (MITI Non-Linear Model):   0.4993
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1125
 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):  0.00829 Pa (6.22E-005 mm Hg)
  Log Koa (Koawin est  ): 9.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  0.00163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6789 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 100.2789 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.385 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.280 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+004
      Log Koc:  4.173 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.545E-003  L/mol-sec
  Ka Half-Life at pH 7:      61.947  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.296 (BCF = 197.5)
       log Kow used: 7.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000203 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.034  hours
    Half-Life from Model Lake :      227.8  hours   (9.491 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0464          1.2          1000       
   Water     3.83            360          1000       
   Soil      28.2            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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