Try beta.chemspider
2-(3-Ethyl-5-methyl-7-oxo-2-thioxo-3,7-dihydro[1,3]thiazolo[4,5-d]pyrimidin-6(2H)-yl)-N-isopropylacetamide
O=C1C=2SC(=S)N(C=2/N=C(\N1CC(=O)NC(C)C)C)CC
InChI=1S/C13H18N4O2S2/c1-5-16-11-10(21-13(16)20)12(19)17(8(4)15-11)6-9(18)14-7(2)3/h7H,5-6H2,1-4H3,(H,14,18)
TXQLRBQKMZRBBZ-UHFFFAOYSA-N
CSID:6372987, http://www.chemspider.com/Chemical-Structure.6372987.html (accessed 15:09, May 21, 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) = 0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 565.70 (Adapted Stein & Brown method) Melting Pt (deg C): 243.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-012 (Modified Grain method) Subcooled liquid VP: 5.74E-010 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): 2676 log Kow used: 0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.981E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.59 (KowWin est) Log Kaw used: -8.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0920 Biowin2 (Non-Linear Model) : 0.9916 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3227 (weeks-months) Biowin4 (Primary Survey Model) : 3.9813 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0006 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7318 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): 7.65E-008 Pa (5.74E-010 mm Hg) Log Koa (Koawin est ): 9.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.2 Octanol/air (Koa) model: 0.000471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.0363 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.2414 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.050 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 327.2 Log Koc: 2.515 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: 0.59 (estimated) Volatilization from Water: Henry LC: 4.96E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.133E+007 hours (8.886E+005 days) Half-Life from Model Lake : 2.327E+008 hours (9.694E+006 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.128 2.07 1000 Water 49.8 900 1000 Soil 50 1.8e+003 1000 Sediment 0.0992 8.1e+003 0 Persistence Time: 660 hr
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