Try beta.chemspider
- Double-bond stereo
(5Z)-2-(4-Benzyl-1-piperazinyl)-5-[4-(dimethylamino)benzylidene]-1,3-thiazol-4(5H)-one
CN(C)c1ccc(cc1)/C=C\2/C(=O)N=C(S2)N3CCN(CC3)Cc4ccccc4
InChI=1S/C23H26N4OS/c1-25(2)20-10-8-18(9-11-20)16-21-22(28)24-23(29-21)27-14-12-26(13-15-27)17-19-6-4-3-5-7-19/h3-11,16H,12-15,17H2,1-2H3/b21-16-
LRACLWPYFCTBOB-PGMHBOJBSA-N
CSID:856559, http://www.chemspider.com/Chemical-Structure.856559.html (accessed 07:54, May 29, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.61 (Adapted Stein & Brown method) Melting Pt (deg C): 239.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-012 (Modified Grain method) Subcooled liquid VP: 8.74E-010 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): 6.356 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 184.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.484E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -16.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2716 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8132 (months ) Biowin4 (Primary Survey Model) : 2.6901 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5628 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6744 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): 1.17E-007 Pa (8.74E-010 mm Hg) Log Koa (Koawin est ): 19.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.7 Octanol/air (Koa) model: 1.99E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 418.0669 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.421 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 : 2.186E+006 Log Koc: 6.340 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 = 1.682 (BCF = 48.13) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 3.71E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.182E+015 hours (1.326E+014 days) Half-Life from Model Lake : 3.471E+016 hours (1.446E+015 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 3.03e-009 0.586 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.32 1.3e+004 0 Persistence Time: 2.72e+003 hr
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