Try beta.chemspider
- Double-bond stereo
(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-3-[3-oxo-3-(1-piperidinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one
c1cc2c(cc1/C=C\3/C(=O)N(C(=S)S3)CCC(=O)N4CCCCC4)OCO2
InChI=1S/C19H20N2O4S2/c22-17(20-7-2-1-3-8-20)6-9-21-18(23)16(27-19(21)26)11-13-4-5-14-15(10-13)25-12-24-14/h4-5,10-11H,1-3,6-9,12H2/b16-11-
ZHBCOQASOPPDLN-WJDWOHSUSA-N
CSID:1130040, http://www.chemspider.com/Chemical-Structure.1130040.html (accessed 22:17, Jul 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) = 0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.69 (Adapted Stein & Brown method) Melting Pt (deg C): 267.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-014 (Modified Grain method) Subcooled liquid VP: 2.7E-011 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): 640.4 log Kow used: 0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4054e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.937E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.76 (KowWin est) Log Kaw used: -10.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.783 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2806 Biowin2 (Non-Linear Model) : 0.0146 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1795 (months ) Biowin4 (Primary Survey Model) : 3.6555 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0069 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7764 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): 3.6E-009 Pa (2.7E-011 mm Hg) Log Koa (Koawin est ): 10.783 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 833 Octanol/air (Koa) model: 0.0149 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.2907 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.168 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.360000 E-17 cm3/molecule-sec Half-Life = 0.214 Days (at 7E11 mol/cm3) Half-Life = 5.131 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 : 56.96 Log Koc: 1.756 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 = 0.500 (BCF = 3.162) log Kow used: 0.76 (estimated) Volatilization from Water: Henry LC: 2.32E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.076E+008 hours (2.115E+007 days) Half-Life from Model Lake : 5.537E+009 hours (2.307E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0438 0.745 1000 Water 52 1.44e+003 1000 Soil 47.9 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 771 hr
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