ChemSpider 2D Image | s-tetrachlorodifluoroethane | C2Cl4F2

s-tetrachlorodifluoroethane

  • Molecular FormulaC2Cl4F2
  • Average mass203.830 Da
  • Monoisotopic mass201.872223 Da
  • ChemSpider ID6186

More details:

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

1,1,1,2-Tetrachlor-2,2-difluorethan [German] [ACD/IUPAC Name]
1,1,1,2-Tetrachloro-2,2-difluoroethane [ACD/IUPAC Name]
1,1,1,2-Tétrachloro-2,2-difluoroéthane [French] [ACD/IUPAC Name]
1,1-DIFLUOROTETRACHLOROETHANE
2,2-DIFLUORO-1,1,1,2-TETRACHLOROETHANE
249-101-3 [EINECS]
76-11-9 [RN]
Ethane, 1,1,1,2-tetrachloro-2,2-difluoro- [ACD/Index Name]
Ethane, tetrachlorodifluoro-
s-tetrachlorodifluoroethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

76ZK8AK9CJ [DBID]
BRN 1699461 [DBID]
HSDB 1092 [DBID]
UNII:76ZK8AK9CJ [DBID]
UNII-76ZK8AK9CJ [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless solid with a slight, ether-like odor. [Note: A liquid above 105F.] NIOSH KI1425000

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17099

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KI1425000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KI1425000

    • Symptoms:

      Irritation eyes, skin; central nervous system depression; pulmonary edema; drowsiness; dyspnea (breathing difficulty) NIOSH KI1425000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH KI1425000

    • Incompatibility:

      Chemically-active metals such as potassium, beryllium, powdered aluminum, zinc, calcium, magnesium & sodium; acids NIOSH KI1425000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH KI1425000

    • Exposure Limits:

      NIOSH REL : TWA 500 ppm (4170 mg/m 3 ) OSHA PEL : TWA 500 ppm (4170 mg/m 3 ) NIOSH KI1425000
  • Gas Chromatography

    • Retention Index (Kovats):

      626 (estimated with error: 89) NIST Spectra mainlib_237820, replib_9167

    • Retention Index (Normal Alkane):

      702 (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: 76119; 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
      785 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 76119; Active phase: OV-1; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 93.3±8.0 °C at 760 mmHg
Vapour Pressure: 56.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: 11.8±11.9 °C
Index of Refraction: 1.438
Molar Refractivity: 31.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 235.35
ACD/KOC (pH 5.5): 1734.94
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 235.35
ACD/KOC (pH 7.4): 1734.94
Polar Surface Area: 0 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 118.1±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) =  3.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  85.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  37.2  (Modified Grain method)
    MP  (exp database):  40.6 deg C
    BP  (exp database):  91.5 deg C
    VP  (exp database):  6.00E+01 mm Hg at 25 deg C
    Subcooled liquid VP: 85.6 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.306
       log Kow used: 3.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  ROY,WR & GRIFFIN,RA (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.816 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  ROY,WR & GRIFFIN,RA (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-002  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.47E-01  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (KowWin est)
  Log Kaw used:  0.779  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1629
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2801
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1090
 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):  1.14E+004 Pa (85.6 mm Hg)
  Log Koa (Koawin est  ): 2.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-010 
       Octanol/air (Koa) model:  1.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.49E-009 
       Mackay model           :  2.1E-008 
       Octanol/air (Koa) model:  8.4E-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): 1.53E-008 (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 = 1.924 (BCF = 84.01)
       log Kow used: 3.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.147 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.463  hours
    Half-Life from Model Lake :      135.7  hours   (5.653 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.34  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     5.84  percent
    Total to Air:               92.46  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.9            1e+005       1000       
   Water     44.9            4.32e+003    1000       
   Soil      7.34            8.64e+003    1000       
   Sediment  3.8             3.89e+004    0          
     Persistence Time: 203 hr

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