ChemSpider 2D Image | Chlorotrifluoroethene | C2ClF3

Chlorotrifluoroethene

  • Molecular FormulaC2ClF3
  • Average mass116.470 Da
  • Monoisotopic mass115.964066 Da
  • ChemSpider ID6345

More details:






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

1-Chlor-1,2,2-trifluorethen [German] [ACD/IUPAC Name]
1-Chloro-1,2,2-trifluoroethene [ACD/IUPAC Name]
1-Chloro-1,2,2-trifluoroéthène [French] [ACD/IUPAC Name]
201-201-8 [EINECS]
79-38-9 [RN]
Chlorotrifluoroethene [Wiki]
Chlorotrifluoroethylene
Ethene, 1-chloro-1,2,2-trifluoro- [ACD/Index Name]
GYFUYFF [WLN]
1-chloro-1,2,2-trifluoro-ethene
More...

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

295167_ALDRICH [DBID]
454710_ALDRICH [DBID]
BRN 1740373 [DBID]
H8773_SIGMA [DBID]
H8898_SIGMA [DBID]
Halar 200 [DBID]
HSDB 2806 [DBID]
TL 340 [DBID]
UN1082 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: -23.5±30.0 °C at 760 mmHg
Vapour Pressure: 3938.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.0±3.0 kJ/mol
Flash Point: -43.1±16.5 °C
Index of Refraction: 1.321
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.22
ACD/KOC (pH 5.5): 299.43
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.22
ACD/KOC (pH 7.4): 299.43
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 13.5±3.0 dyne/cm
Molar Volume: 82.5±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  7.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -135.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -158 deg C
    BP  (exp database):  -27.8 deg C
    VP  (exp database):  4.59E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4013
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6789 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  1.104  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5807
   Biowin2 (Non-Linear Model)     :   0.3780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4189
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8214
 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):  6.12E+005 Pa (4.59E+003 mm Hg)
  Log Koa (Koawin est  ): 0.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.9E-012 
       Octanol/air (Koa) model:  8.63E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.77E-010 
       Mackay model           :  3.92E-010 
       Octanol/air (Koa) model:  6.9E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2139 E-12 cm3/molecule-sec
      Half-Life =    49.998 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001602 E-17 cm3/molecule-sec
      Half-Life =   715.534 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.85E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  106.8
      Log Koc:  2.029 

 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 = 0.572 (BCF = 3.733)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  0.311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.103  hours
    Half-Life from Model Lake :      102.5  hours   (4.272 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.18  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.36  percent
    Total to Air:               98.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       31.2            36.6         1000       
   Water     67.7            360          1000       
   Soil      0.95            720          1000       
   Sediment  0.176           3.24e+003    0          
     Persistence Time: 90.8 hr




                    

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