- 2 of 3 defined stereocentres
Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylate
CC1([C@H]([C@H]1C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C
InChI=1S/C22H19Cl2NO3/c1-22(2)17(12-19(23)24)20(22)21(26)28-18(13-25)14-7-6-10-16(11-14)27-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/t17-,18?,20-/m0/s1
KAATUXNTWXVJKI-DXCJPMOASA-N
CSID:45196, http://www.chemspider.com/Chemical-Structure.45196.html (accessed 22:53, Nov 28, 2023)
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) = 6.38 Log Kow (Exper. database match) = 6.60 Exper. Ref: Tomlin,C (1997) Log Kow (Exper. database match) = 6.05 Exper. Ref: Sangster (1993) Log Kow (Exper. database match) = 6.06 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.48 (Adapted Stein & Brown method) Melting Pt (deg C): 82.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-007 (Modified Grain method) MP (exp database): 84 deg C BP (exp database): 200 @ 0.07 mm Hg deg C VP (exp database): 1.30E-03 mm Hg at 20 deg C Subcooled liquid VP: 0.00498 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): 0.0088 log Kow used: 6.06 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.004 mg/L (20 deg C) Exper. Ref: WAUCHOPE,RD ET AL. (1991A) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016524 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: WAUCHOPE,RD ET AL. (1991A) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-007 atm-m3/mole Group Method: Incomplete Exper Database: 4.20E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.092E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (exp database) Log Kaw used: -4.765 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8838 Biowin2 (Non-Linear Model) : 0.9883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7424 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1382 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2501 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0610 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): 0.664 Pa (0.00498 mm Hg) Log Koa (Koawin est ): 10.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E-006 Octanol/air (Koa) model: 0.0164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.000361 Octanol/air (Koa) model: 0.568 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4274 E-12 cm3/molecule-sec Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.990 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.023261 E-17 cm3/molecule-sec Half-Life = 49.268 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.08E+005 Log Koc: 5.034 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.124E-003 L/mol-sec Kb Half-Life at pH 8: 3.587 years Kb Half-Life at pH 7: 35.867 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.316 (BCF = 207.1) log Kow used: 6.06 (expkow database) Volatilization from Water: Henry LC: 4.2E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2846 hours (118.6 days) Half-Life from Model Lake : 3.122E+004 hours (1301 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.037 11.9 1000 Water 1.39 4.32e+003 1000 Soil 50.6 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 9.99e+003 hr
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