- Double-bond stereo
2,3,5,6-Tetrafluoro-4-methylbenzyl 3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
Cc1c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F
InChI=1S/C17H14ClF7O2/c1-6-11(19)13(21)7(14(22)12(6)20)5-27-15(26)10-8(16(10,2)3)4-9(18)17(23,24)25/h4,8,10H,5H2,1-3H3/b9-4-
ZFHGXWPMULPQSE-WTKPLQERSA-N
CSID:4445167, http://www.chemspider.com/Chemical-Structure.4445167.html (accessed 12:52, Apr 19, 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) = 7.19 Log Kow (Exper. database match) = 6.50 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.38 (Adapted Stein & Brown method) Melting Pt (deg C): 105.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000299 (Modified Grain method) MP (exp database): 44.6 deg C BP (exp database): 153 @ 1 mm Hg deg C VP (exp database): 6.00E-05 mm Hg at 20 deg C Subcooled liquid VP: 9.38E-005 mm Hg (20 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.006584 log Kow used: 6.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.02 mg/L (20 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0063366 mg/L Wat Sol (Exper. database match) = 0.02 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-004 atm-m3/mole Group Method: Incomplete Exper Database: 1.65E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.502E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.50 (exp database) Log Kaw used: -1.171 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.671 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.2787 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): -0.1869 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0181 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1262 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): 0.0125 Pa (9.38E-005 mm Hg) Log Koa (Koawin est ): 7.671 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00024 Octanol/air (Koa) model: 1.15E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00859 Mackay model : 0.0188 Octanol/air (Koa) model: 0.00092 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0197 E-12 cm3/molecule-sec Half-Life = 0.628 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0137 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.386E+005 Log Koc: 5.805 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.021E-002 L/mol-sec Kb Half-Life at pH 8: 199.518 days Kb Half-Life at pH 7: 5.463 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.655 (BCF = 451.9) log Kow used: 6.50 (expkow database) Volatilization from Water: Henry LC: 0.00165 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.814 hours Half-Life from Model Lake : 202.3 hours (8.429 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.32 percent Total to Air: 0.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.074 13.8 1000 Water 0.964 4.32e+003 1000 Soil 46.7 8.64e+003 1000 Sediment 52.2 3.89e+004 0 Persistence Time: 8.86e+003 hr
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