ChemSpider 2D Image | 1,1,1-Trichloro-2,2,2-trifluoroethane | C2Cl3F3

1,1,1-Trichloro-2,2,2-trifluoroethane

  • Molecular FormulaC2Cl3F3
  • Average mass187.376 Da
  • Monoisotopic mass185.901764 Da
  • ChemSpider ID9258

More details:






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

1,1,1-Trichloro-2,2,2-trifluoroethane [ACD/IUPAC Name] [Wiki]
1,1,1-Trichlor-2,2,2-trifluorethan [German] [ACD/IUPAC Name]
1,1,1-Trichloro-2,2,2-trifluoroéthane [French] [ACD/IUPAC Name]
1,1,1-Trichlorotrifluoroethane
247-758-0 [EINECS]
354-58-5 [RN]
Ethane, 1,1,1-trichloro-2,2,2-trifluoro- [ACD/Index Name]
R 113a
Trichlorotrifluoroethane
1,1,1,-trichloro-2,2,2-trifluoroethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

07H0R79HO0 [DBID]
UNII:07H0R79HO0 [DBID]
BRN 1699455 [DBID]
HSDB 6501 [DBID]
MFCD00000797 [DBID]
UNII-07H0R79HO0 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      442 (estimated with error: 89) NIST Spectra mainlib_236525, replib_34382
    • Retention Index (Normal Alkane):

      520 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 354585; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      527 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 354585; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      526.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 354585; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 49.3±8.0 °C at 760 mmHg
Vapour Pressure: 313.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.9±0.0 kJ/mol
Flash Point: -17.7±11.9 °C
Index of Refraction: 1.385
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.85
ACD/KOC (pH 5.5): 1152.13
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 132.85
ACD/KOC (pH 7.4): 1152.13
Polar Surface Area: 0 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 112.1±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  47.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  341  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14.2 deg C
    BP  (exp database):  46.1 deg C
    VP  (exp database):  3.60E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.87
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-001  atm-m3/mole
   Group Method:   3.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.028E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  1.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.052
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3802
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5405  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4579
 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):  4.8E+004 Pa (360 mm Hg)
  Log Koa (Koawin est  ): 2.052
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-011 
       Octanol/air (Koa) model:  2.77E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-009 
       Mackay model           :  5E-009 
       Octanol/air (Koa) model:  2.21E-009 

 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): 3.63E-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 = 1.683 (BCF = 48.2)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.267 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        1.4  hours
    Half-Life from Model Lake :      130.1  hours   (5.419 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.06  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:               95.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47.5            1e+005       1000       
   Water     48.4            4.32e+003    1000       
   Soil      2.38            8.64e+003    1000       
   Sediment  1.72            3.89e+004    0          
     Persistence Time: 188 hr




                    

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