ChemSpider 2D Image | 1,1,1-Trifluoro-2-iodoethane | C2H2F3I


  • Molecular FormulaC2H2F3I
  • Average mass209.937 Da
  • Monoisotopic mass209.915314 Da
  • ChemSpider ID61028

More details:

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

1,1,1-Trifluoro-2-iodoethane [ACD/IUPAC Name]
1,1,1-Trifluor-2-iodethan [German] [ACD/IUPAC Name]
1,1,1-Trifluoro-2-iodoéthane [French] [ACD/IUPAC Name]
1H,1H-Perfluoroethyl iodide
2,2,2-Trifluoroethyl iodide
206-541-0 [EINECS]
353-83-3 [RN]

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

MFCD00001082 [DBID]
91693_FLUKA [DBID]

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

    Density: 2.2±0.1 g/cm3
    Boiling Point: 53.7±8.0 °C at 760 mmHg
    Vapour Pressure: 266.1±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 28.4±3.0 kJ/mol
    Flash Point: 7.4±5.6 °C
    Index of Refraction: 1.425
    Molar Refractivity: 24.7±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.18
    ACD/KOC (pH 5.5): 243.88
    ACD/LogD (pH 7.4): 1.86
    ACD/BCF (pH 7.4): 15.18
    ACD/KOC (pH 7.4): 243.88
    Polar Surface Area: 0 Å2
    Polarizability: 9.8±0.5 10-24cm3
    Surface Tension: 21.9±3.0 dyne/cm
    Molar Volume: 96.8±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) =  2.50
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  71.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -85.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  259  (Mean VP of Antoine & Grain methods)
        BP  (exp database):  54.5 deg C
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  51.85
           log Kow used: 2.50 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  269.97 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   5.75E-002  atm-m3/mole
       Group Method:   1.77E-002  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  1.380E+000 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.50  (KowWin est)
      Log Kaw used:  0.371  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.129
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1272
       Biowin2 (Non-Linear Model)     :   0.0035
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2223  (months      )
       Biowin4 (Primary Survey Model) :   3.2704  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1891
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.8621
     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):  3.41E+004 Pa (256 mm Hg)
      Log Koa (Koawin est  ): 2.129
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  8.79E-011 
           Octanol/air (Koa) model:  3.3E-011 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  3.17E-009 
           Mackay model           :  7.03E-009 
           Octanol/air (Koa) model:  2.64E-009 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.0351 E-12 cm3/molecule-sec
          Half-Life =   304.327 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 5.1E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  96.63
          Log Koc:  1.985 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.137E-009  L/mol-sec
      Kb Half-Life at pH 8: 1.028E+007  years  
      Kb Half-Life at pH 7: 1.028E+008  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.223 (BCF = 16.72)
           log Kow used: 2.50 (estimated)
     Volatilization from Water:
        Henry LC:  0.0177 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:      1.526  hours
        Half-Life from Model Lake :      138.1  hours   (5.756 days)
     Removal In Wastewater Treatment:
        Total removal:              87.42  percent
        Total biodegradation:        0.03  percent
        Total sludge adsorption:     1.24  percent
        Total to Air:               86.14  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       45.8            7.3e+003     1000       
       Water     45.1            1.44e+003    1000       
       Soil      8.64            2.88e+003    1000       
       Sediment  0.387           1.3e+004     0          
         Persistence Time: 188 hr

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