Try beta.chemspider
- Double-bond stereo
(5Z)-2-[(3,4-Dimethylphenyl)amino]-5-[(1-methyl-1H-indol-3-yl)methylene]-1,3-thiazol-4(5H)-one
Cc1ccc(cc1C)NC2=NC(=O)/C(=C/c3cn(c4c3cccc4)C)/S2
InChI=1S/C21H19N3OS/c1-13-8-9-16(10-14(13)2)22-21-23-20(25)19(26-21)11-15-12-24(3)18-7-5-4-6-17(15)18/h4-12H,1-3H3,(H,22,23,25)/b19-11-
JZEFBZMLAJEBMC-ODLFYWEKSA-N
CSID:1376116, http://www.chemspider.com/Chemical-Structure.1376116.html (accessed 05:40, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.54 (Adapted Stein & Brown method) Melting Pt (deg C): 235.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.58E-012 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.337 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11701 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.86E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.211E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -13.702 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4511 Biowin2 (Non-Linear Model) : 0.0533 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1157 (months ) Biowin4 (Primary Survey Model) : 3.0808 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3656 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1018 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 18.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.8219 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.540 Min 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.36E+006 Log Koc: 6.373 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 = 3.082 (BCF = 1209) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 4.86E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.29E+012 hours (9.543E+010 days) Half-Life from Model Lake : 2.499E+013 hours (1.041E+012 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 1.7e-006 0.77 1000 Water 6.49 1.44e+003 1000 Soil 77.2 2.88e+003 1000 Sediment 16.3 1.3e+004 0 Persistence Time: 3.4e+003 hr
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