Try beta.chemspider
3-({[5-Methoxy-2-(2-methyl-2-propanyl)-1,3-benzothiazol-6-yl]carbamothioyl}sulfanyl)propanoic acid
CC(C)(C)c1nc2cc(c(cc2s1)NC(=S)SCCC(=O)O)OC
InChI=1S/C16H20N2O3S3/c1-16(2,3)14-17-10-7-11(21-4)9(8-12(10)24-14)18-15(22)23-6-5-13(19)20/h7-8H,5-6H2,1-4H3,(H,18,22)(H,19,20)
SGSGNVTYYAWSKN-UHFFFAOYSA-N
CSID:2299685, http://www.chemspider.com/Chemical-Structure.2299685.html (accessed 08:41, Apr 25, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.50 (Adapted Stein & Brown method) Melting Pt (deg C): 230.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-011 (Modified Grain method) Subcooled liquid VP: 2.87E-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): 1.898 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.16 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.718E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -13.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.572 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6647 Biowin2 (Non-Linear Model) : 0.4319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3971 (weeks-months) Biowin4 (Primary Survey Model) : 3.7958 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0856 Biowin6 (MITI Non-Linear Model): 0.0159 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4095 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): 3.83E-007 Pa (2.87E-009 mm Hg) Log Koa (Koawin est ): 17.572 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.84 Octanol/air (Koa) model: 9.16E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.3739 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.602 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1216 Log Koc: 3.085 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: 4.33 (estimated) Volatilization from Water: Henry LC: 1.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.201E+011 hours (3.417E+010 days) Half-Life from Model Lake : 8.946E+012 hours (3.728E+011 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 4.64e-006 1.2 1000 Water 10.4 900 1000 Soil 84.3 1.8e+003 1000 Sediment 5.28 8.1e+003 0 Persistence Time: 1.94e+003 hr
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