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N-{4-Chloro-3-[(3-methyl-2-buten-1-yl)oxy]phenyl}-2-methyl-3-thiophenecarbothioamide
Cc1c(ccs1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
InChI=1S/C17H18ClNOS2/c1-11(2)6-8-20-16-10-13(4-5-15(16)18)19-17(21)14-7-9-22-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,21)
ORTIQSICVORWBJ-UHFFFAOYSA-N
CSID:2272426, http://www.chemspider.com/Chemical-Structure.2272426.html (accessed 00:46, Apr 27, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.71 (Adapted Stein & Brown method) Melting Pt (deg C): 187.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.89E-009 (Modified Grain method) Subcooled liquid VP: 5E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.06229 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.352E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -6.126 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7943 Biowin2 (Non-Linear Model) : 0.8195 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0277 (months ) Biowin4 (Primary Survey Model) : 3.3887 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1322 Biowin6 (MITI Non-Linear Model): 0.0142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0116 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): 6.67E-005 Pa (5E-007 mm Hg) Log Koa (Koawin est ): 11.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.045 Octanol/air (Koa) model: 0.227 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.619 Mackay model : 0.783 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.1032 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.501 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4675 Log Koc: 3.670 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 = 3.796 (BCF = 6247) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 1.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.002E+004 hours (2501 days) Half-Life from Model Lake : 6.549E+005 hours (2.729E+004 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.0051 0.39 1000 Water 3.6 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 56.1 1.3e+004 0 Persistence Time: 3.54e+003 hr
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