ChemSpider 2D Image | tetrahydrofurfuryl oleate | C23H42O3

tetrahydrofurfuryl oleate

  • Molecular FormulaC23H42O3
  • Average mass366.578 Da
  • Monoisotopic mass366.313385 Da
  • ChemSpider ID4510490
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z)-9-Octadécénoate de tétrahydro-2-furanylméthyle [French] [ACD/IUPAC Name]
226-532-5 [EINECS]
5420-17-7 [RN]
9-Octadecenoic acid, (tetrahydro-2-furanyl)methyl ester, (9Z)- [ACD/Index Name]
Oleic acid, tetrahydrofurfuryl ester
Tetrahydro-2-furanylmethyl (9Z)-9-octadecenoate [ACD/IUPAC Name]
Tetrahydro-2-furanylmethyl-(9Z)-9-octadecenoat [German] [ACD/IUPAC Name]
Tetrahydrofuran-2-ylmethyl (9Z)-octadec-9-enoate
tetrahydrofurfuryl oleate
(OXOLAN-2-YL)METHYL (9Z)-OCTADEC-9-ENOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

95A9ZRK90G [DBID]
UNII:95A9ZRK90G [DBID]
NSC4843 [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: 459.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.0±3.0 kJ/mol
    Flash Point: 173.5±8.9 °C
    Index of Refraction: 1.469
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 8.14
    ACD/LogD (pH 5.5): 7.87
    ACD/BCF (pH 5.5): 563524.31
    ACD/KOC (pH 5.5): 455066.00
    ACD/LogD (pH 7.4): 7.87
    ACD/BCF (pH 7.4): 563524.31
    ACD/KOC (pH 7.4): 455066.00
    Polar Surface Area: 36 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 34.5±3.0 dyne/cm
    Molar Volume: 395.0±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) =  8.54
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.81  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.42  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.09E-007  (Modified Grain method)
        Subcooled liquid VP: 3.06E-006 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):  0.0002514
           log Kow used: 8.54 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0010888 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.18E-005  atm-m3/mole
       Group Method:   6.00E-006  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  4.010E-004 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  8.54  (KowWin est)
      Log Kaw used:  -3.050  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.590
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5083
       Biowin2 (Non-Linear Model)     :   0.5737
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8189  (weeks       )
       Biowin4 (Primary Survey Model) :   3.8071  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.7924
       Biowin6 (MITI Non-Linear Model):   0.7991
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2756
     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):  0.000408 Pa (3.06E-006 mm Hg)
      Log Koa (Koawin est  ): 11.590
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00735 
           Octanol/air (Koa) model:  0.0955 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.21 
           Mackay model           :  0.37 
           Octanol/air (Koa) model:  0.884 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  95.7595 E-12 cm3/molecule-sec [Cis-isomer]
          OVERALL OH Rate Constant = 103.3595 E-12 cm3/molecule-sec [Trans-isomer]
          Half-Life =    1.340 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
          Half-Life =    1.242 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): 0.29 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.41E+004
          Log Koc:  4.870 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.204E-002  L/mol-sec
      Kb Half-Life at pH 8:     129.295  days   
      Kb Half-Life at pH 7:       3.540  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.203 (BCF = 15.98)
           log Kow used: 8.54 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.18E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      53.38  hours   (2.224 days)
        Half-Life from Model Lake :      742.8  hours   (30.95 days)
    
     Removal In Wastewater Treatment:
        Total removal:              94.03  percent
        Total biodegradation:        0.78  percent
        Total sludge adsorption:    93.25  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       0.0445          1.18         1000       
       Water     3.75            360          1000       
       Soil      28.2            720          1000       
       Sediment  68              3.24e+003    0          
         Persistence Time: 1.24e+003 hr
    
    
    
    
                        

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