- Double-bond stereo
Methyl ({2-chloro-4-fluoro-5-[(Z)-(3-oxotetrahydro[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene)amino]phenyl}sulfanyl)acetate
COC(=O)CSc1cc(c(cc1Cl)F)/N=c\2/n3n(c(=O)s2)CCCC3
InChI=1S/C15H15ClFN3O3S2/c1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h6-7H,2-5,8H2,1H3/b18-14-
ZCNQYNHDVRPZIH-JXAWBTAJSA-N
CSID:84443, http://www.chemspider.com/Chemical-Structure.84443.html (accessed 04:52, 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) = 2.59 Log Kow (Exper. database match) = 3.77 Exper. Ref: Tomlin,C (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.11 (Adapted Stein & Brown method) Melting Pt (deg C): 218.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-009 (Modified Grain method) MP (exp database): 106 deg C VP (exp database): 3.31E-09 mm Hg at 25 deg C Subcooled liquid VP: 2.09E-008 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): 1.748 log Kow used: 3.77 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.85 mg/L (25 deg C) Exper. Ref: TOMLIN,C (1997) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3082 mg/L Wat Sol (Exper. database match) = 0.85 Exper. Ref: TOMLIN,C (1997) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-015 atm-m3/mole Group Method: Incomplete Exper Database: 2.07E-09 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.628E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (exp database) Log Kaw used: -7.072 (exp database) Log Koa (KOAWIN v1.10 estimate): 10.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2630 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8333 (months ) Biowin4 (Primary Survey Model) : 3.3421 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0231 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1188 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): 2.79E-006 Pa (2.09E-008 mm Hg) Log Koa (Koawin est ): 10.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08 Octanol/air (Koa) model: 0.0171 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 0.577 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.7538 E-12 cm3/molecule-sec Half-Life = 0.317 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.803 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.961E+004 Log Koc: 4.292 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.203 (BCF = 159.6) log Kow used: 3.77 (expkow database) Volatilization from Water: Henry LC: 2.07E-009 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.684E+005 hours (2.368E+004 days) Half-Life from Model Lake : 6.201E+006 hours (2.584E+005 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.0417 7.61 1000 Water 9.85 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 1.67 1.3e+004 0 Persistence Time: 2.49e+003 hr
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