Try beta.chemspider
- Double-bond stereo
(5Z)-5-[4-(Diethylamino)benzylidene]-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one
CCN(CC)c1ccc(cc1)/C=C\2/C(=O)N=C(S2)N3CCN(CC3)C
InChI=1S/C19H26N4OS/c1-4-22(5-2)16-8-6-15(7-9-16)14-17-18(24)20-19(25-17)23-12-10-21(3)11-13-23/h6-9,14H,4-5,10-13H2,1-3H3/b17-14-
INOHWILEHIZNHB-VKAVYKQESA-N
CSID:1157638, http://www.chemspider.com/Chemical-Structure.1157638.html (accessed 02:07, Jul 4, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.66 (Adapted Stein & Brown method) Melting Pt (deg C): 211.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-010 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 52.24 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3738.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.09E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.962E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -15.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.851 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1664 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8973 (months ) Biowin4 (Primary Survey Model) : 2.7545 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3060 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4357 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): 4.2E-006 Pa (3.15E-008 mm Hg) Log Koa (Koawin est ): 17.851 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.714 Octanol/air (Koa) model: 1.74E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 363.6072 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.180 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): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.937E+005 Log Koc: 5.287 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 = 1.124 (BCF = 13.29) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 8.09E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.37E+014 hours (5.71E+012 days) Half-Life from Model Lake : 1.495E+015 hours (6.229E+013 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 1.97e-009 0.67 1000 Water 16.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.25e+003 hr
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