Try beta.chemspider
2-{[2-(2-Furyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]sulfanyl}-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
Cc1ccc2c(c1)sc(n2)NC(=O)CSc3c4c(nc(n3)c5ccco5)n(c(=O)n(c4=O)C)C
InChI=1S/C22H18N6O4S2/c1-11-6-7-12-14(9-11)34-21(23-12)24-15(29)10-33-19-16-18(27(2)22(31)28(3)20(16)30)25-17(26-19)13-5-4-8-32-13/h4-9H,10H2,1-3H3,(H,23,24,29)
ABUFVKVJOSRYQN-UHFFFAOYSA-N
CSID:18369772, http://www.chemspider.com/Chemical-Structure.18369772.html (accessed 10:17, Apr 30, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 801.85 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-020 (Modified Grain method) Subcooled liquid VP: 2.91E-016 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): 0.9305 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.965E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -22.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7769 Biowin2 (Non-Linear Model) : 0.3218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9772 (months ) Biowin4 (Primary Survey Model) : 3.2711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4915 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8093 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): 3.88E-014 Pa (2.91E-016 mm Hg) Log Koa (Koawin est ): 25.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.73E+007 Octanol/air (Koa) model: 2.17E+013 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 = 115.8824 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 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 : 2.362E+004 Log Koc: 4.373 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 = 1.934 (BCF = 85.87) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 7.27E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.791E+021 hours (7.462E+019 days) Half-Life from Model Lake : 1.954E+022 hours (8.141E+020 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 3.43e-008 2.22 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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