Chlorofluoromethane CH2ClF structure

Flashcard maker : Kate Moore

CH2ClF structure
Molecular FormulaCH2ClF
Average mass68.478 Da
Density1.1┬▒0.1 g/cm3
Boiling Point-10.8┬▒8.0 °C at 760 mmHg
Flash Point-89.8┬▒5.3 °C
Molar Refractivity11.7┬▒0.3 cm3
Polarizability4.6┬▒0.5 10-24cm3
Surface Tension14.1┬▒3.0 dyne/cm
Molar Volume61.9┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -133 ┬░C SynQuest
      -133 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19380
      -133 ┬░C SynQuest 51212, 1100-7-01
    • Experimental Boiling Point:

      -9.1 ┬░C SynQuest 51212, 1100-7-01
    • Experimental Gravity:

      20 g/mL SynQuest 1100-7-01
      1.271 g/mL SynQuest 1100-7-01
  • Miscellaneous
    • Safety:

      R44,R59 SynQuest 1100-7-01
      S9,S24/25,S26,S36/37/39,S38,S45,S47,S61 SynQuest 1100-7-01
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      374 (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: 593704; 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
      324 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 593704; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri

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

Density: 1.1┬▒0.1 g/cm3
Boiling Point: -10.8┬▒8.0 °C at 760 mmHg
Vapour Pressure: 2603.0┬▒0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.0┬▒3.0 kJ/mol
Flash Point: -89.8┬▒5.3 °C
Index of Refraction: 1.304
Molar Refractivity: 11.7┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.78
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.27
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.27
Polar Surface Area: 0 Å2
Polarizability: 4.6┬▒0.5 10-24cm3
Surface Tension: 14.1┬▒3.0 dyne/cm
Molar Volume: 61.9┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.03
 Log Kow (Exper. database match) = 0.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 13.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -123.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.53E+003 (Mean VP of Antoine & Grain methods)
 MP (exp database): -133 deg C
 BP (exp database): -9.1 deg C
 VP (exp database): 2.45E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.983e+004
 log Kow used: 0.51 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.04e+004 mg/L (25 deg C)
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 12663 mg/L
 Wat Sol (Exper. database match) = 10400.00
 Exper. Ref: HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-002 atm-m3/mole
 Group Method: 6.58E-003 atm-m3/mole
 Exper Database: 6.59E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.374E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.51 (exp database)
 Log Kaw used: -0.570 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 1.080
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6036
 Biowin2 (Non-Linear Model) : 0.5457
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8747 (weeks )
 Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5763
 Biowin6 (MITI Non-Linear Model): 0.0254
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8474
 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): 3.27E+005 Pa (2.45E+003 mm Hg)
 Log Koa (Koawin est ): 1.080
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.18E-012 
 Octanol/air (Koa) model: 2.95E-012 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.32E-010 
 Mackay model : 7.35E-010 
 Octanol/air (Koa) model: 2.36E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0334 E-12 cm3/molecule-sec
 Half-Life = 320.599 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.33E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 23.74
 Log Koc: 1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.549E-007 L/mol-sec
 Kb Half-Life at pH 8: 8.617E+004 years 
 Kb Half-Life at pH 7: 8.617E+005 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.51 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00659 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 0.918 hours (55.08 min)
 Half-Life from Model Lake : 79.4 hours (3.308 days)

 Removal In Wastewater Treatment:
 Total removal: 72.32 percent
 Total biodegradation: 0.04 percent
 Total sludge adsorption: 0.68 percent
 Total to Air: 71.60 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 54 5.82e+003 1000 
 Water 42.7 360 1000 
 Soil 3.17 720 1000 
 Sediment 0.0805 3.24e+003 0 
 Persistence Time: 148 hr




 

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