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ChemSpider 2D Image | 1-Chloro-2-fluoroethane | C2H4ClF

1-Chloro-2-fluoroethane

  • Molecular FormulaC2H4ClF
  • Average mass82.505 Da
  • Monoisotopic mass81.998558 Da
  • ChemSpider ID12443

More details:






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

1-Chlor-2-fluorethan [German] [ACD/IUPAC Name]
1-Chloro-2-fluoroethane [ACD/IUPAC Name]
1-CHLORO-2-FLUORO-ETHANE
1-Chloro-2-fluoroéthane [French] [ACD/IUPAC Name]
762-50-5 [RN]
Ethane, 1-chloro-2-fluoro- [ACD/Index Name]
[762-50-5] [RN]
1-chloro-2-fluoroacetylene [ACD/IUPAC Name]
1-chloro-2-fluoro-acetylene
1-chloro-2-fluoroethyne
More...

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

H83988O0RW [DBID]
BRN 1730860 [DBID]
HSDB 6787 [DBID]
MFCD00069127 [DBID]
TL 936 [DBID]
UNII:H83988O0RW [DBID]
UNII-H83988O0RW [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      418 (estimated with error: 89) NIST Spectra mainlib_372930
    • Retention Index (Normal Alkane):

      545 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 762505; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
    • Retention Index (Linear):

      683 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 762505; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pu, Q.-L., Retention Data. NIST Mass Spectrometry Data Center., 2010.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 43.2±8.0 °C at 760 mmHg
Vapour Pressure: 393.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.5±3.0 kJ/mol
Flash Point: -42.1±5.3 °C
Index of Refraction: 1.338
Molar Refractivity: 16.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.92
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 3.13
ACD/KOC (pH 5.5): 78.78
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.13
ACD/KOC (pH 7.4): 78.78
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 17.2±3.0 dyne/cm
Molar Volume: 78.4±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  259  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -50 deg C
    BP  (exp database):  53.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6535
       log Kow used: 1.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.44e+004 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4430.6 mg/L
    Wat Sol (Exper. database match) =  24400.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.85E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.303E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  0.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5969
   Biowin2 (Non-Linear Model)     :   0.4961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5840
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8734
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.41E+004 Pa (256 mm Hg)
  Log Koa (Koawin est  ): 1.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-011 
       Octanol/air (Koa) model:  2.9E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-009 
       Mackay model           :  7.03E-009 
       Octanol/air (Koa) model:  2.32E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2481 E-12 cm3/molecule-sec
      Half-Life =    43.110 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.1E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.041E-006  L/mol-sec
  Kb Half-Life at pH 8:    7223.401  years  
  Kb Half-Life at pH 7: 7.223E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.469 (BCF = 2.945)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.0685 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     0.9347  hours   (56.08 min)
    Half-Life from Model Lake :      86.36  hours   (3.598 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.37  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.38  percent
    Total to Air:               95.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.8            1.03e+003    1000       
   Water     44.1            360          1000       
   Soil      1.01            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 140 hr




                    

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