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- Double-bond stereo
4-[(5Z)-5-(1,3-Benzodioxol-5-ylmethylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide
c1cc2c(cc1/C=C\3/C(=O)N(C(=S)S3)CCCC(=O)Nc4cc(ccc4O)[N+](=O)[O-])OCO2
InChI=1S/C21H17N3O7S2/c25-15-5-4-13(24(28)29)10-14(15)22-19(26)2-1-7-23-20(27)18(33-21(23)32)9-12-3-6-16-17(8-12)31-11-30-16/h3-6,8-10,25H,1-2,7,11H2,(H,22,26)/b18-9-
MMCHCWGFGMYKDU-NVMNQCDNSA-N
CSID:4666562, http://www.chemspider.com/Chemical-Structure.4666562.html (accessed 06:56, Jun 2, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 777.99 (Adapted Stein & Brown method) Melting Pt (deg C): 342.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.84E-021 (Modified Grain method) Subcooled liquid VP: 4.04E-017 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): 13.55 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31290 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.658E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -17.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0518 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8829 (months ) Biowin4 (Primary Survey Model) : 3.4671 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3880 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5699 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): 5.39E-015 Pa (4.04E-017 mm Hg) Log Koa (Koawin est ): 19.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E+008 Octanol/air (Koa) model: 5.48E+006 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 = 262.2060 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.370 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 Reaction With Nitrate Radicals May Be Important! 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 : 107.1 Log Koc: 2.030 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 = 0.926 (BCF = 8.428) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.168E+015 hours (3.82E+014 days) Half-Life from Model Lake : 1E+017 hours (4.167E+015 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.0213 0.822 1000 Water 25 1.44e+003 1000 Soil 74.9 2.88e+003 1000 Sediment 0.113 1.3e+004 0 Persistence Time: 1.37e+003 hr
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