ChemSpider 2D Image | Iodotrifluoromethane | CF3I

Iodotrifluoromethane

  • Molecular FormulaCF3I
  • Average mass195.910 Da
  • Monoisotopic mass195.899673 Da
  • ChemSpider ID15962

More details:






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

219-014-5 [EINECS]
2314-97-8 [RN]
42A379KB0U
Freon 13I1
Iodotrifluoromethane [Wiki]
Methane, trifluoroiodo- [ACD/Index Name]
Monoiodotrifluoromethane
PERFLUOROMETHYL IODIDE
R 13I1
Trifluor(iod)methan [German] [ACD/IUPAC Name]
More...

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

MFCD00001060 [DBID]
171441_ALDRICH [DBID]
CCRIS 7782 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point: -21.1±8.0 °C at 760 mmHg
Vapour Pressure: 3650.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.2±3.0 kJ/mol
Flash Point: -26.9±5.6 °C
Index of Refraction: 1.415
Molar Refractivity: 20.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.50
ACD/KOC (pH 5.5): 291.73
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.50
ACD/KOC (pH 7.4): 291.73
Polar Surface Area: 0 Å2
Polarizability: 8.0±0.5 10-24cm3
Surface Tension: 19.9±3.0 dyne/cm
Molar Volume: 80.3±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -98.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E+003  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  -22.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.8
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  867.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.218E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1339
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2907  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1814
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  4.51E+005 Pa (3.38E+003 mm Hg)
  Log Koa (Koawin est  ): 0.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-012 
       Octanol/air (Koa) model:  1.79E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-010 
       Mackay model           :  5.33E-010 
       Octanol/air (Koa) model:  1.43E-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): 3.86E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.845 (BCF = 7)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.431  hours
    Half-Life from Model Lake :        133  hours   (5.54 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.25  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.50  percent
    Total to Air:               98.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.7            4.94e+003    1000       
   Water     47.5            900          1000       
   Soil      0.598           1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 164 hr




                    

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