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1-Benzyl-3-(1,3-thiazol-2-yl)thiourea
c1ccc(cc1)CNC(=S)Nc2nccs2
InChI=1S/C11H11N3S2/c15-10(14-11-12-6-7-16-11)13-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,12,13,14,15)
PDHMEDMWKUZUAB-UHFFFAOYSA-N
CSID:610668, http://www.chemspider.com/Chemical-Structure.610668.html (accessed 04:38, Jul 9, 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) = 2.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.68 (Adapted Stein & Brown method) Melting Pt (deg C): 156.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.57E-007 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 3719 log Kow used: 2.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.66 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.678E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.13 (KowWin est) Log Kaw used: -9.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.477 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9671 Biowin2 (Non-Linear Model) : 0.9813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6159 (weeks-months) Biowin4 (Primary Survey Model) : 3.6983 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0988 Biowin6 (MITI Non-Linear Model): 0.0443 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1890 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): 0.0022 Pa (1.65E-005 mm Hg) Log Koa (Koawin est ): 11.477 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00136 Octanol/air (Koa) model: 0.0736 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0469 Mackay model : 0.0984 Octanol/air (Koa) model: 0.855 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1599 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 620.2 Log Koc: 2.793 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 = 0.937 (BCF = 8.641) log Kow used: 2.13 (estimated) Volatilization from Water: Henry LC: 1.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.405E+007 hours (3.502E+006 days) Half-Life from Model Lake : 9.169E+008 hours (3.82E+007 days) Removal In Wastewater Treatment: Total removal: 2.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 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 0.000107 2.4 1000 Water 20.8 900 1000 Soil 79.1 1.8e+003 1000 Sediment 0.0946 8.1e+003 0 Persistence Time: 1.49e+003 hr
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