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N-(4-{2-[(4-Hydroxy-2-methylphenyl)amino]-1,3-thiazol-4-yl}phenyl)acetamide
Cc1cc(ccc1Nc2nc(cs2)c3ccc(cc3)NC(=O)C)O
InChI=1S/C18H17N3O2S/c1-11-9-15(23)7-8-16(11)20-18-21-17(10-24-18)13-3-5-14(6-4-13)19-12(2)22/h3-10,23H,1-2H3,(H,19,22)(H,20,21)
SUZRDWGRUUILFM-UHFFFAOYSA-N
CSID:842775, http://www.chemspider.com/Chemical-Structure.842775.html (accessed 11:13, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.61 (Adapted Stein & Brown method) Melting Pt (deg C): 244.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-013 (Modified Grain method) Subcooled liquid VP: 4.74E-011 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): 9.352 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.55E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.551E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -18.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7328 Biowin2 (Non-Linear Model) : 0.6128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2415 (months ) Biowin4 (Primary Survey Model) : 3.4263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1568 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1437 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): 6.32E-009 Pa (4.74E-011 mm Hg) Log Koa (Koawin est ): 21.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 475 Octanol/air (Koa) model: 1.91E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7740 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.426E+005 Log Koc: 5.154 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 = 1.901 (BCF = 79.64) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 7.55E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.429E+017 hours (5.953E+015 days) Half-Life from Model Lake : 1.559E+018 hours (6.494E+016 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 1.12e-009 1.65 1000 Water 9.44 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.601 1.3e+004 0 Persistence Time: 2.8e+003 hr
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