Try beta.chemspider
N-[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]-2-{[3-(2-furylmethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}acetamide
c1ccc2c(c1)c(=O)n(c(n2)SCC(=O)NCCN3C(=O)CSC3=O)Cc4ccco4
InChI=1S/C20H18N4O5S2/c25-16(21-7-8-23-17(26)12-31-20(23)28)11-30-19-22-15-6-2-1-5-14(15)18(27)24(19)10-13-4-3-9-29-13/h1-6,9H,7-8,10-12H2,(H,21,25)
LLUMMZOIQCKATD-UHFFFAOYSA-N
CSID:3967089, http://www.chemspider.com/Chemical-Structure.3967089.html (accessed 22:23, May 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) = 1.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.20 (Adapted Stein & Brown method) Melting Pt (deg C): 342.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.12E-019 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 181.4 log Kow used: 1.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3495.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.038E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.01 (KowWin est) Log Kaw used: -21.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9496 Biowin2 (Non-Linear Model) : 0.8677 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.5971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2289 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0171 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): 1.72E-013 Pa (1.29E-015 mm Hg) Log Koa (Koawin est ): 22.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+007 Octanol/air (Koa) model: 5.12E+009 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 = 156.4070 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.855E+004 Log Koc: 4.268 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 = 0.076 (BCF = 1.191) log Kow used: 1.01 (estimated) Volatilization from Water: Henry LC: 1.2E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.045E+020 hours (4.353E+018 days) Half-Life from Model Lake : 1.14E+021 hours (4.749E+019 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 2.65e-007 1.64 1000 Water 43.1 1.44e+003 1000 Soil 56.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.29e+003 hr
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