Try beta.chemspider
4-Amino-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
COc1ccc(cc1)n2c(c(sc2=S)C(=O)NCc3ccc4c(c3)OCO4)N
InChI=1S/C19H17N3O4S2/c1-24-13-5-3-12(4-6-13)22-17(20)16(28-19(22)27)18(23)21-9-11-2-7-14-15(8-11)26-10-25-14/h2-8H,9-10,20H2,1H3,(H,21,23)
ZNQJHKHTASOCEH-UHFFFAOYSA-N
CSID:1443954, http://www.chemspider.com/Chemical-Structure.1443954.html (accessed 23:09, Apr 24, 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) = 0.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.09 (Adapted Stein & Brown method) Melting Pt (deg C): 281.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.26E-015 (Modified Grain method) Subcooled liquid VP: 4.27E-012 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): 722.7 log Kow used: 0.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.735E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.62 (KowWin est) Log Kaw used: -12.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.177 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4305 Biowin2 (Non-Linear Model) : 0.0635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1291 (months ) Biowin4 (Primary Survey Model) : 3.7483 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0883 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6669 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): 5.69E-010 Pa (4.27E-012 mm Hg) Log Koa (Koawin est ): 13.177 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.27E+003 Octanol/air (Koa) model: 3.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 331.7437 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.214 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.815000 E-17 cm3/molecule-sec Half-Life = 0.117 Days (at 7E11 mol/cm3) Half-Life = 2.802 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.28 Log Koc: 1.385 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 = 0.500 (BCF = 3.162) log Kow used: 0.62 (estimated) Volatilization from Water: Henry LC: 6.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.76E+011 hours (7.334E+009 days) Half-Life from Model Lake : 1.92E+012 hours (8.001E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0172 0.606 1000 Water 49.6 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 948 hr
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