Try beta.chemspider
Ethyl (4-{2-[4-(2,3-dichlorophenyl)-1-piperazinyl]-2-oxoethyl}-1,3-thiazol-2-yl)carbamate
CCOC(=O)Nc1nc(cs1)CC(=O)N2CCN(CC2)c3cccc(c3Cl)Cl
InChI=1S/C18H20Cl2N4O3S/c1-2-27-18(26)22-17-21-12(11-28-17)10-15(25)24-8-6-23(7-9-24)14-5-3-4-13(19)16(14)20/h3-5,11H,2,6-10H2,1H3,(H,21,22,26)
YNODJFAATIJSBM-UHFFFAOYSA-N
CSID:20829010, http://www.chemspider.com/Chemical-Structure.20829010.html (accessed 07:52, Jul 6, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.24 (Adapted Stein & Brown method) Melting Pt (deg C): 235.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-009 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): 0.402 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.87E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -15.394 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.624 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3107 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3757 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9199 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4903 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6483 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 19.624 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 1.03E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9397 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.476 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.76E+004 Log Koc: 4.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.616E-004 L/mol-sec Kb Half-Life at pH 8: 83.944 years Kb Half-Life at pH 7: 839.445 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.556 (BCF = 359.6) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 9.87E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.249E+014 hours (5.204E+012 days) Half-Life from Model Lake : 1.363E+015 hours (5.677E+013 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 1.39e-008 2.95 1000 Water 3.83 4.32e+003 1000 Soil 93.2 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 8.31e+003 hr
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