Try beta.chemspider
5-Methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide
Cc1c2c(=O)[nH]cnc2sc1C(=O)N
InChI=1S/C8H7N3O2S/c1-3-4-7(13)10-2-11-8(4)14-5(3)6(9)12/h2H,1H3,(H2,9,12)(H,10,11,13)
SZXREMIPKYVHKQ-UHFFFAOYSA-N
CSID:641616, http://www.chemspider.com/Chemical-Structure.641616.html (accessed 21:54, Jul 5, 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) = 0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.65 (Adapted Stein & Brown method) Melting Pt (deg C): 230.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-011 (Modified Grain method) Subcooled liquid VP: 3.02E-009 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): 1870 log Kow used: 0.01 (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: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.768E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.01 (KowWin est) Log Kaw used: -11.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.243 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1229 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5535 (weeks-months) Biowin4 (Primary Survey Model) : 3.8882 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3969 Biowin6 (MITI Non-Linear Model): 0.1729 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6320 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): 4.03E-007 Pa (3.02E-009 mm Hg) Log Koa (Koawin est ): 11.243 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45 Octanol/air (Koa) model: 0.043 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.775 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4157 E-12 cm3/molecule-sec Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.970 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 41.06 Log Koc: 1.613 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: 0.01 (estimated) Volatilization from Water: Henry LC: 1.43E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.922E+009 hours (2.468E+008 days) Half-Life from Model Lake : 6.461E+010 hours (2.692E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00089 13.9 1000 Water 45.8 900 1000 Soil 54.1 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 981 hr
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