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2-[(2-Chlorophenyl)amino]-5-[4-(dimethylamino)benzylidene]-1,3-thiazol-4(5H)-one
CN(C)c1ccc(cc1)C=C2C(=O)N=C(S2)Nc3ccccc3Cl
InChI=1S/C18H16ClN3OS/c1-22(2)13-9-7-12(8-10-13)11-16-17(23)21-18(24-16)20-15-6-4-3-5-14(15)19/h3-11H,1-2H3,(H,20,21,23)
SCLAUTQTMPTDII-UHFFFAOYSA-N
CSID:1015368, http://www.chemspider.com/Chemical-Structure.1015368.html (accessed 11:52, Aug 1, 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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.32 (Adapted Stein & Brown method) Melting Pt (deg C): 215.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.9E-010 (Modified Grain method) Subcooled liquid VP: 2.01E-008 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): 2.006 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.85068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.460E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -13.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0443 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8120 (months ) Biowin4 (Primary Survey Model) : 2.7697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5161 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9150 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): 2.68E-006 Pa (2.01E-008 mm Hg) Log Koa (Koawin est ): 17.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12 Octanol/air (Koa) model: 4.8E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.976 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.6446 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.997E+005 Log Koc: 5.602 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 = 2.404 (BCF = 253.3) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 1.34E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.265E+011 hours (3.444E+010 days) Half-Life from Model Lake : 9.017E+012 hours (3.757E+011 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 3.96e-007 1.01 1000 Water 8.45 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 2.73 1.3e+004 0 Persistence Time: 2.93e+003 hr
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