ChemSpider 2D Image | Pentafluoroethyl iodide | C2F5I

Pentafluoroethyl iodide

  • Molecular FormulaC2F5I
  • Average mass245.918 Da
  • Monoisotopic mass245.896469 Da
  • ChemSpider ID9259

More details:

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

1,1,1,2,2-Pentafluor-2-iodethan [German] [ACD/IUPAC Name]
1,1,1,2,2-Pentafluoro-2-iodoethane [ACD/IUPAC Name]
1,1,1,2,2-Pentafluoro-2-iodoéthane [French] [ACD/IUPAC Name]
206-566-7 [EINECS]
354-64-3 [RN]
Ethane, 1,1,1,2,2-pentafluoro-2-iodo- [ACD/Index Name]
Iodopentafluoroethane
KI6397500
Pentafluoroethyl iodide [Wiki]
Pentafluoroiodoethane
More...

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

0E13B713QU [DBID]
1740331 [DBID]
MFCD00039400 [DBID]
331015_ALDRICH [DBID]
UNII:0E13B713QU [DBID]
UNII-0E13B713QU [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 10.3±8.0 °C at 760 mmHg
Vapour Pressure: 1272.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.8±3.0 kJ/mol
Flash Point: -10.9±5.6 °C
Index of Refraction: 1.381
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.58
ACD/KOC (pH 5.5): 710.23
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.58
ACD/KOC (pH 7.4): 710.23
Polar Surface Area: 0 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 18.5±3.0 dyne/cm
Molar Volume: 107.7±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  51.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  13 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.06
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.883E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  1.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0739
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9306  (months      )
   Biowin4 (Primary Survey Model) :   3.0651  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1350
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5019
 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):  1.53E+005 Pa (1.15E+003 mm Hg)
  Log Koa (Koawin est  ): 1.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E-011 
       Octanol/air (Koa) model:  3.1E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.07E-010 
       Mackay model           :  1.57E-009 
       Octanol/air (Koa) model:  2.48E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.14E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 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 = 1.589 (BCF = 38.81)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.81 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.601  hours
    Half-Life from Model Lake :        149  hours   (6.206 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.86  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:               97.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       50.2            1e+005       1000       
   Water     48              1.44e+003    1000       
   Soil      0.632           2.88e+003    1000       
   Sediment  1.12            1.3e+004     0          
     Persistence Time: 174 hr

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