f 142b C2H3ClF2 structure

Flashcard maker : Claire Forth

Molecular Formula C2H3ClF2
Average mass 100.495 Da
Density 1.2±0.1 g/cm3
Boiling Point -9.3±8.0 °C at 760 mmHg
Flash Point -64.4±11.9 °C
Molar Refractivity 16.5±0.3 cm3
Polarizability 6.5±0.5 10-24cm3
Surface Tension 14.7±3.0 dyne/cm
Molar Volume 83.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -131 °C Oxford University Chemical Safety Data (No longer updated) More details
      -131 °C Jean-Claude Bradley Open Melting Point Dataset 15001
      -130.8 °C Jean-Claude Bradley Open Melting Point Dataset 21276
    • Experimental Boiling Point:

      -9.2 °C Manchester Organics
      [N24401]
      -10 °C Oxford University Chemical Safety Data (No longer updated) More details
      -9.2 °C SynQuest 51366, 1100-7-19
    • Experimental Vapor Pressure:

      45 mmHg SynQuest
      45 °C SynQuest 51366
      45 mmHg SynQuest 51366, 1100-7-19
    • Experimental Gravity:

      25 g/mL SynQuest 1100-7-19
      1.108 g/mL SynQuest 1100-7-19
  • Miscellaneous
    • Appearance:

      colourless gas Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strongoxidizing agents, metals – use brass regulators, steelcylinders for storage. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Good ventilation. Remove sources of ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
      Irritant/Dangerous for the environment SynQuest 1100-7-19, 51366
      R18,R44,R59 SynQuest 1100-7-19
      S9,S24/25,S26,S33,S36/37/39,S38,S45,S61 SynQuest 1100-7-19
  • Gas Chromatography
    • Retention Index (Kovats):

      239 (estimated with error: 89) NIST Spectra mainlib_25897, replib_150907
    • Retention Index (Normal Alkane):

      346 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 75683; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      402 (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: 75683; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: -9.3±8.0 °C at 760 mmHg
Vapour Pressure: 2473.6±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.1±3.0 kJ/mol
Flash Point: -64.4±11.9 °C
Index of Refraction: 1.316
Molar Refractivity: 16.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 10.28
ACD/KOC (pH 5.5): 184.57
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 10.28
ACD/KOC (pH 7.4): 184.57
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 14.7±3.0 dyne/cm
Molar Volume: 83.9±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) = 2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -13.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -124.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.58E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -130.8 deg C
 BP (exp database): -9.7 deg C
 VP (exp database): 2.54E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 372.9
 log Kow used: 2.05 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1400 mg/L (25 deg C)
 Exper. Ref: CHANG,WK & CRIDDLE,CS (1995)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1884.8 mg/L
 Wat Sol (Exper. database match) = 1400.00
 Exper. Ref: CHANG,WK & CRIDDLE,CS (1995)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-001 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 5.88E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.695E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.05 (KowWin est)
 Log Kaw used: 0.381 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.669
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4044
 Biowin2 (Non-Linear Model) : 0.1198
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5918 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4487 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5170
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4076
 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): 3.39E+005 Pa (2.54E+003 mm Hg)
 Log Koa (Koawin est ): 1.669
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.86E-012 
 Octanol/air (Koa) model: 1.15E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.2E-010 
 Mackay model : 7.09E-010 
 Octanol/air (Koa) model: 9.16E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0042 E-12 cm3/molecule-sec
 Half-Life = 2536.999 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.14E-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]:
 Total Kb for pH > 8 at 25 deg C : 2.342E-009 L/mol-sec
 Kb Half-Life at pH 8: 9.380E+006 years 
 Kb Half-Life at pH 7: 9.380E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.881 (BCF = 7.595)
 log Kow used: 2.05 (estimated)

 Volatilization from Water:
 Henry LC: 0.0588 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.033 hours
 Half-Life from Model Lake : 95.33 hours (3.972 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 95.80 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 0.58 percent
 Total to Air: 95.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 51.4 8.39e+004 1000 
 Water 46.9 900 1000 
 Soil 1.57 1.8e+003 1000 
 Sediment 0.192 8.1e+003 0 
 Persistence Time: 167 hr




 

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