Try beta.chemspider
- Double-bond stereo
(2Z,5Z)-5-(4-Ethoxy-5-isopropyl-2-methylbenzylidene)-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CC/N=C\1/N(C(=O)/C(=C/c2cc(c(cc2C)OCC)C(C)C)/S1)CC
InChI=1S/C20H28N2O2S/c1-7-21-20-22(8-2)19(23)18(25-20)12-15-11-16(13(4)5)17(24-9-3)10-14(15)6/h10-13H,7-9H2,1-6H3/b18-12-,21-20-
DKHDAVHPUFHQDD-RTPYTOBHSA-N
CSID:11678168, http://www.chemspider.com/Chemical-Structure.11678168.html (accessed 11:43, Jun 3, 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) = 5.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.31 (Adapted Stein & Brown method) Melting Pt (deg C): 203.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 0.04636 log Kow used: 5.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11661 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.064E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.93 (KowWin est) Log Kaw used: -10.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.847 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0273 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1404 (months ) Biowin4 (Primary Survey Model) : 3.4731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1661 Biowin6 (MITI Non-Linear Model): 0.0308 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5912 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): 1.08E-005 Pa (8.12E-008 mm Hg) Log Koa (Koawin est ): 16.847 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.277 Octanol/air (Koa) model: 1.73E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.3095 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 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): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.818E+005 Log Koc: 5.260 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 = 3.864 (BCF = 7317) log Kow used: 5.93 (estimated) Volatilization from Water: Henry LC: 2.96E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.756E+009 hours (1.565E+008 days) Half-Life from Model Lake : 4.097E+010 hours (1.707E+009 days) Removal In Wastewater Treatment: Total removal: 91.83 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.06 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 1.24e-005 1.78 1000 Water 2.57 1.44e+003 1000 Soil 51.5 2.88e+003 1000 Sediment 45.9 1.3e+004 0 Persistence Time: 5.11e+003 hr
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