Try beta.chemspider
2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl 4-[(4-methylphenyl)sulfanyl]-3-nitrobenzoate
Cc1ccc(cc1)Sc2ccc(cc2[N+](=O)[O-])C(=O)OCC(=O)NCCN3C(=O)CSC3=O
InChI=1S/C21H19N3O7S2/c1-13-2-5-15(6-3-13)33-17-7-4-14(10-16(17)24(29)30)20(27)31-11-18(25)22-8-9-23-19(26)12-32-21(23)28/h2-7,10H,8-9,11-12H2,1H3,(H,22,25)
IAKONFLYOCQIIY-UHFFFAOYSA-N
CSID:4177356, http://www.chemspider.com/Chemical-Structure.4177356.html (accessed 05:01, Jun 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 771.10 (Adapted Stein & Brown method) Melting Pt (deg C): 339.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-019 (Modified Grain method) Subcooled liquid VP: 2.01E-015 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): 0.8674 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.173 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.995E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -17.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.391 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6485 Biowin2 (Non-Linear Model) : 0.7103 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9590 (months ) Biowin4 (Primary Survey Model) : 3.3990 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1944 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8558 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): 2.68E-013 Pa (2.01E-015 mm Hg) Log Koa (Koawin est ): 20.391 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+007 Octanol/air (Koa) model: 6.04E+007 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 = 45.8330 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.800 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.433E+004 Log Koc: 4.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.661E+000 L/mol-sec Kb Half-Life at pH 8: 2.191 days Kb Half-Life at pH 7: 21.912 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.639 (BCF = 43.52) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.09E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.188E+016 hours (4.952E+014 days) Half-Life from Model Lake : 1.296E+017 hours (5.402E+015 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.000715 5.6 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.29 1.3e+004 0 Persistence Time: 2.69e+003 hr
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