Isopropyl 2-chloro-5-[(isopropoxycarbonothioyl)amino]benzoate
CC(C)OC(=O)c1cc(ccc1Cl)NC(=S)OC(C)C
InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
AXTNFJKQZPETJA-UHFFFAOYSA-N
CSID:2272070, http://www.chemspider.com/Chemical-Structure.2272070.html (accessed 03:42, Dec 8, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.22 (Adapted Stein & Brown method) Melting Pt (deg C): 138.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method) Subcooled liquid VP: 2.12E-005 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): 1.123 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.239 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.699E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -6.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6685 Biowin2 (Non-Linear Model) : 0.8317 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3882 (weeks-months) Biowin4 (Primary Survey Model) : 3.6493 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0040 Biowin6 (MITI Non-Linear Model): 0.0240 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3306 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): 0.00283 Pa (2.12E-005 mm Hg) Log Koa (Koawin est ): 11.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00106 Octanol/air (Koa) model: 0.027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0369 Mackay model : 0.0783 Octanol/air (Koa) model: 0.683 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.8569 E-12 cm3/molecule-sec Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.154 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.97 Log Koc: 1.113 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.653E-003 L/mol-sec Kb Half-Life at pH 8: 3.301 years Kb Half-Life at pH 7: 33.014 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.858 (BCF = 720.6) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 9.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.121E+005 hours (4672 days) Half-Life from Model Lake : 1.223E+006 hours (5.097E+004 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0552 12.3 1000 Water 10.3 900 1000 Soil 79.5 1.8e+003 1000 Sediment 10.2 8.1e+003 0 Persistence Time: 1.87e+003 hr
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