ChemSpider 2D Image | Allyl 2,2,2-trifluoroethyl ether | C5H7F3O

Allyl 2,2,2-trifluoroethyl ether

  • Molecular FormulaC5H7F3O
  • Average mass140.104 Da
  • Monoisotopic mass140.044907 Da
  • ChemSpider ID14474

More details:

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

1524-54-5 [RN]
1-Propene, 3-(2,2,2-trifluoroethoxy)- [ACD/Index Name]
3-(2,2,2-Trifluorethoxy)-1-propen [German] [ACD/IUPAC Name]
3-(2,2,2-Trifluoroethoxy)-1-propene [ACD/IUPAC Name]
3-(2,2,2-Trifluoroéthoxy)-1-propène [French] [ACD/IUPAC Name]
Allyl 2,2,2-trifluoroethyl ether
[1524-54-5] [RN]

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

BRN 1852801 [DBID]
MFCD01727348 [DBID]
ZINC02039481 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 75.4±35.0 °C at 760 mmHg
    Vapour Pressure: 115.4±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 30.3±3.0 kJ/mol
    Flash Point: 4.5±21.8 °C
    Index of Refraction: 1.342
    Molar Refractivity: 27.1±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.74
    ACD/KOC (pH 5.5): 202.93
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.74
    ACD/KOC (pH 7.4): 202.93
    Polar Surface Area: 9 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 17.4±3.0 dyne/cm
    Molar Volume: 128.9±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) =  1.82
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  52.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -92.64  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  277  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  2336
           log Kow used: 1.82 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1687 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Vinyl/Allyl Ethers
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.18E-002  atm-m3/mole
       Group Method:   2.23E-003  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  2.186E-002 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.82  (KowWin est)
      Log Kaw used:  -0.317  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.137
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1869
       Biowin2 (Non-Linear Model)     :   0.0003
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3679  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3615  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4663
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4102
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  3.65E+004 Pa (274 mm Hg)
      Log Koa (Koawin est  ): 2.137
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.21E-011 
           Octanol/air (Koa) model:  3.37E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.97E-009 
           Mackay model           :  6.57E-009 
           Octanol/air (Koa) model:  2.69E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  27.4050 E-12 cm3/molecule-sec
          Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.684 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
          Half-Life =     0.955 Days (at 7E11 mol/cm3)
          Half-Life =     22.920 Hrs
       Fraction sorbed to airborne particulates (phi): 4.77E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  32.99
          Log Koc:  1.518 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.701 (BCF = 5.024)
           log Kow used: 1.82 (estimated)
     Volatilization from Water:
        Henry LC:  0.00223 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.519  hours
        Half-Life from Model Lake :      115.8  hours   (4.826 days)
     Removal In Wastewater Treatment:
        Total removal:              48.12  percent
        Total biodegradation:        0.06  percent
        Total sludge adsorption:     1.25  percent
        Total to Air:               46.81  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.83            6.65         1000       
       Water     67.7            900          1000       
       Soil      26.3            1.8e+003     1000       
       Sediment  0.216           8.1e+003     0          
         Persistence Time: 126 hr

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