- Non-standard isotope
Chloro[(~37~Cl)chloro]difluoromethane
C(F)(F)(Cl)Cl
InChI=1S/CCl2F2/c2-1(3,4)5/i2+2
PXBRQCKWGAHEHS-HQMMCQRPSA-N
CSID:9128703, http://www.chemspider.com/Chemical-Structure.9128703.html (accessed 00:38, Apr 20, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Log Kow (Exper. database match) = 2.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 2.55 (Adapted Stein & Brown method) Melting Pt (deg C): -110.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -158 deg C BP (exp database): -29.8 deg C VP (exp database): 4.85E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 258 log Kow used: 2.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 280 mg/L (25 deg C) Exper. Ref: SMART,BE (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2452.8 mg/L Wat Sol (Exper. database match) = 280.00 Exper. Ref: SMART,BE (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-001 atm-m3/mole Group Method: 3.62E-001 atm-m3/mole Exper Database: 3.43E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.686E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (exp database) Log Kaw used: 1.147 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2833 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3735 (weeks-months) Biowin4 (Primary Survey Model) : 3.3186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4570 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4725 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): 6.47E+005 Pa (4.85E+003 mm Hg) Log Koa (Koawin est ): 1.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E-012 Octanol/air (Koa) model: 2.53E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.68E-010 Mackay model : 3.71E-010 Octanol/air (Koa) model: 2.02E-010 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): 2.69E-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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.963 (BCF = 9.188) log Kow used: 2.16 (expkow database) Volatilization from Water: Henry LC: 0.343 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.124 hours Half-Life from Model Lake : 104.5 hours (4.353 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.25 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.60 percent Total to Air: 98.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 52 1e+005 1000 Water 47.2 900 1000 Soil 0.654 1.8e+003 1000 Sediment 0.223 8.1e+003 0 Persistence Time: 166 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.82 Log Kow (Exper. database match) = 2.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 2.55 (Adapted Stein & Brown method) Melting Pt (deg C): -110.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E+003 (Mean VP of Antoine & Grain methods) MP (exp database): -158 deg C BP (exp database): -29.8 deg C VP (exp database): 4.85E+03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 258 log Kow used: 2.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 280 mg/L (25 deg C) Exper. Ref: SMART,BE (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2452.8 mg/L Wat Sol (Exper. database match) = 280.00 Exper. Ref: SMART,BE (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.87E-001 atm-m3/mole Group Method: 3.62E-001 atm-m3/mole Exper Database: 3.43E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.686E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (exp database) Log Kaw used: 1.147 (exp database) Log Koa (KOAWIN v1.10 estimate): 1.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2833 Biowin2 (Non-Linear Model) : 0.0157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3735 (weeks-months) Biowin4 (Primary Survey Model) : 3.3186 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4570 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4725 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): 6.47E+005 Pa (4.85E+003 mm Hg) Log Koa (Koawin est ): 1.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.64E-012 Octanol/air (Koa) model: 2.53E-012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.68E-010 Mackay model : 3.71E-010 Octanol/air (Koa) model: 2.02E-010 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): 2.69E-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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.963 (BCF = 9.188) log Kow used: 2.16 (expkow database) Volatilization from Water: Henry LC: 0.343 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.124 hours Half-Life from Model Lake : 104.5 hours (4.353 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.25 percent Total biodegradation: 0.02 percent Total sludge adsorption: 0.60 percent Total to Air: 98.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 52 1e+005 1000 Water 47.2 900 1000 Soil 0.654 1.8e+003 1000 Sediment 0.223 8.1e+003 0 Persistence Time: 166 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight