Try beta.chemspider
3-Allyl-4-amino-N-(4-methylphenyl)-2-thioxo-2,3-dihydro-1,3-thiazole-5-carboxamide
Cc1ccc(cc1)NC(=O)c2c(n(c(=S)s2)CC=C)N
InChI=1S/C14H15N3OS2/c1-3-8-17-12(15)11(20-14(17)19)13(18)16-10-6-4-9(2)5-7-10/h3-7H,1,8,15H2,2H3,(H,16,18)
QQXHSPHUXNQPMV-UHFFFAOYSA-N
CSID:658185, http://www.chemspider.com/Chemical-Structure.658185.html (accessed 08:16, Apr 27, 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) = 1.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.23 (Adapted Stein & Brown method) Melting Pt (deg C): 227.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-011 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 1051 log Kow used: 1.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2856e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.143E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.21 (KowWin est) Log Kaw used: -10.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.527 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1003 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3729 (weeks-months) Biowin4 (Primary Survey Model) : 3.7809 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0623 Biowin6 (MITI Non-Linear Model): 0.0186 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5026 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): 5.88E-007 Pa (4.41E-009 mm Hg) Log Koa (Koawin est ): 11.527 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1 Octanol/air (Koa) model: 0.0826 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.869 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.9748 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.676 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.375000 E-17 cm3/molecule-sec Half-Life = 0.833 Days (at 7E11 mol/cm3) Half-Life = 20.003 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 423.2 Log Koc: 2.627 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 = 0.234 (BCF = 1.714) log Kow used: 1.21 (estimated) Volatilization from Water: Henry LC: 1.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.671E+008 hours (3.613E+007 days) Half-Life from Model Lake : 9.459E+009 hours (3.941E+008 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 0.0042 1.27 1000 Water 38.2 900 1000 Soil 61.7 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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