- Double-bond stereo
- 2 of 3 defined stereocentres
Cyano(3-phenoxyphenyl)methyl (1R,3R)-3-[(1Z)-2-chloro-3,3,3-trifluoro-1-propen-1-yl]-2,2-dimethylcyclopropanecarboxylate
CC1([C@H]([C@H]1C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)/C=C(/C(F)(F)F)\Cl)C
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-/t17-,18?,20-/m0/s1
ZXQYGBMAQZUVMI-QQDHXZELSA-N
CSID:4940261, http://www.chemspider.com/Chemical-Structure.4940261.html (accessed 01:07, Jun 5, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.85 Log Kow (Exper. database match) = 6.80 Exper. Ref: Tomlin,C (1997) Log Kow (Exper. database match) = 7.00 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.49 (Adapted Stein & Brown method) Melting Pt (deg C): 68.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.37E-007 (Modified Grain method) MP (exp database): 49.2 deg C BP (exp database): 187-190 @ 2 mm Hg deg C VP (exp database): 1.50E-09 mm Hg at 25 deg C Subcooled liquid VP: 2.6E-009 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0008533 log Kow used: 7.00 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.005 mg/L ( deg C) Exper. Ref: USDA PESTICIDE PROP DATABASE Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0020551 mg/L Wat Sol (Exper. database match) = 0.01 Exper. Ref: USDA PESTICIDE PROP DATABASE ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-005 atm-m3/mole Group Method: Incomplete Exper Database: 1.48E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.419E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.00 (exp database) Log Kaw used: -4.218 (exp database) Log Koa (KOAWIN v1.10 estimate): 11.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4588 Biowin2 (Non-Linear Model) : 0.5364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3285 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9160 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2014 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0757 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): 3.47E-007 Pa (2.6E-009 mm Hg) Log Koa (Koawin est ): 11.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65 Octanol/air (Koa) model: 0.0406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.764 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.4643 E-12 cm3/molecule-sec Half-Life = 0.340 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.079 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.76E+005 Log Koc: 5.678 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 = 3.040 (BCF = 1096) log Kow used: 7.00 (expkow database) Volatilization from Water: Henry LC: 1.48E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 841.2 hours (35.05 days) Half-Life from Model Lake : 9355 hours (389.8 days) Removal In Wastewater Treatment: Total removal: 93.84 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.07 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 0.0278 7.78 1000 Water 0.824 4.32e+003 1000 Soil 41.9 8.64e+003 1000 Sediment 57.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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