Try beta.chemspider
- Double-bond stereo
(5Z)-5-[(6-Chloro-1,3-benzodioxol-5-yl)methylene]-2-[(4-chlorophenyl)amino]-1,3-thiazol-4(5H)-one
c1cc(ccc1NC2=NC(=O)/C(=C/c3cc4c(cc3Cl)OCO4)/S2)Cl
InChI=1S/C17H10Cl2N2O3S/c18-10-1-3-11(4-2-10)20-17-21-16(22)15(25-17)6-9-5-13-14(7-12(9)19)24-8-23-13/h1-7H,8H2,(H,20,21,22)/b15-6-
RZMSCIHOXHBQQS-UUASQNMZSA-N
CSID:1381033, http://www.chemspider.com/Chemical-Structure.1381033.html (accessed 08:02, Jun 10, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 521.20 (Adapted Stein & Brown method) Melting Pt (deg C): 222.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-011 (Modified Grain method) Subcooled liquid VP: 7.95E-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): 7.014 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.526E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -14.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.761 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2542 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7130 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9072 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3342 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0916 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): 1.06E-006 Pa (7.95E-009 mm Hg) Log Koa (Koawin est ): 17.761 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.83 Octanol/air (Koa) model: 1.42E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.7577 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.745 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.433E+004 Log Koc: 4.156 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 = 1.712 (BCF = 51.58) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 5.72E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.032E+013 hours (8.468E+011 days) Half-Life from Model Lake : 2.217E+014 hours (9.238E+012 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 1.88e-008 3.87 1000 Water 6.1 4.32e+003 1000 Soil 93.7 8.64e+003 1000 Sediment 0.241 3.89e+004 0 Persistence Time: 6.85e+003 hr
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