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- Double-bond stereo
5-(3-Methylbenzyl)-2-[(2E)-2-(1-naphthylmethylene)hydrazino]-1,3-thiazol-4(5H)-one
O=C1\N=C(/SC1Cc2cccc(c2)C)N/N=C/c4c3ccccc3ccc4
InChI=1S/C22H19N3OS/c1-15-6-4-7-16(12-15)13-20-21(26)24-22(27-20)25-23-14-18-10-5-9-17-8-2-3-11-19(17)18/h2-12,14,20H,13H2,1H3,(H,24,25,26)/b23-14+
HEZZDYQMGZYVNA-OEAKJJBVSA-N
CSID:7859496, http://www.chemspider.com/Chemical-Structure.7859496.html (accessed 06:18, Jun 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.12 (Adapted Stein & Brown method) Melting Pt (deg C): 239.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-012 (Modified Grain method) Subcooled liquid VP: 9E-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): 0.6282 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4711 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.356E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -12.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6791 Biowin2 (Non-Linear Model) : 0.2422 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2241 (months ) Biowin4 (Primary Survey Model) : 3.1718 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3201 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6347 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): 1.2E-007 Pa (9E-010 mm Hg) Log Koa (Koawin est ): 17.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25 Octanol/air (Koa) model: 2.99E+004 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 = 143.2463 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.896 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.242E+007 Log Koc: 7.511 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 = 2.772 (BCF = 592.2) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 6.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.738E+011 hours (7.242E+009 days) Half-Life from Model Lake : 1.896E+012 hours (7.9E+010 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 4.52e-005 1.79 1000 Water 7.66 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 7.74 1.3e+004 0 Persistence Time: 3.1e+003 hr
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