Try beta.chemspider
- Double-bond stereo
(2Z,5Z)-5-(3-Methoxybenzylidene)-3-(2-methylphenyl)-2-[(2-methylphenyl)imino]-1,3-thiazolidin-4-one
Cc1ccccc1/N=C\2/N(C(=O)/C(=C/c3cccc(c3)OC)/S2)c4ccccc4C
InChI=1S/C25H22N2O2S/c1-17-9-4-6-13-21(17)26-25-27(22-14-7-5-10-18(22)2)24(28)23(30-25)16-19-11-8-12-20(15-19)29-3/h4-16H,1-3H3/b23-16-,26-25-
ZKJIQPJSPFGYTE-JTUXUYRKSA-N
CSID:5019211, http://www.chemspider.com/Chemical-Structure.5019211.html (accessed 18:39, Jul 10, 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) = 5.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.39 (Adapted Stein & Brown method) Melting Pt (deg C): 247.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.22E-012 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 0.08042 log Kow used: 5.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018588 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.274E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.26 (KowWin est) Log Kaw used: -11.763 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0016 Biowin2 (Non-Linear Model) : 0.9614 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0211 (months ) Biowin4 (Primary Survey Model) : 3.3952 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0111 Biowin6 (MITI Non-Linear Model): 0.0059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5956 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): 4.29E-008 Pa (3.22E-010 mm Hg) Log Koa (Koawin est ): 17.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69.9 Octanol/air (Koa) model: 2.59E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.2386 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.729 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.026E+006 Log Koc: 6.011 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 = 3.349 (BCF = 2232) log Kow used: 5.26 (estimated) Volatilization from Water: Henry LC: 4.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.825E+010 hours (1.177E+009 days) Half-Life from Model Lake : 3.082E+011 hours (1.284E+010 days) Removal In Wastewater Treatment: Total removal: 84.40 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.67 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 0.000676 2.74 1000 Water 5.1 1.44e+003 1000 Soil 67.8 2.88e+003 1000 Sediment 27.1 1.3e+004 0 Persistence Time: 3.84e+003 hr
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