Try beta.chemspider
- Double-bond stereo
(2Z,5E)-3-Ethyl-2-(ethylimino)-5-(5-isopropyl-4-methoxy-2-methylbenzylidene)-1,3-thiazolidin-4-one
CC/N=C\1/N(C(=O)/C(=C\c2cc(c(cc2C)OC)C(C)C)/S1)CC
InChI=1S/C19H26N2O2S/c1-7-20-19-21(8-2)18(22)17(24-19)11-14-10-15(12(3)4)16(23-6)9-13(14)5/h9-12H,7-8H2,1-6H3/b17-11+,20-19-
WTAFHYYWYDQBIL-KRICTJEJSA-N
CSID:1376148, http://www.chemspider.com/Chemical-Structure.1376148.html (accessed 14:52, Jun 14, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.71 (Adapted Stein & Brown method) Melting Pt (deg C): 198.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.36E-009 (Modified Grain method) Subcooled liquid VP: 1.59E-007 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): 0.148 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.38593 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.270E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -11.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0340 Biowin2 (Non-Linear Model) : 0.9850 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1714 (months ) Biowin4 (Primary Survey Model) : 3.4933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1584 Biowin6 (MITI Non-Linear Model): 0.0301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6172 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-005 Pa (1.59E-007 mm Hg) Log Koa (Koawin est ): 16.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.142 Octanol/air (Koa) model: 7.41E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.836 Mackay model : 0.919 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.9657 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.079 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): 0.878 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.856E+004 Log Koc: 4.994 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 = 3.486 (BCF = 3063) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 2.23E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.887E+009 hours (2.036E+008 days) Half-Life from Model Lake : 5.331E+010 hours (2.221E+009 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 6.07e-006 1.85 1000 Water 4.3 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.18e+003 hr
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