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5-Methyl-4-oxo-3-propyl-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid
CCCn1cnc2c(c1=O)c(c(s2)C(=O)O)C
InChI=1S/C11H12N2O3S/c1-3-4-13-5-12-9-7(10(13)14)6(2)8(17-9)11(15)16/h5H,3-4H2,1-2H3,(H,15,16)
APNHGFNNQXSTGR-UHFFFAOYSA-N
CSID:4988050, http://www.chemspider.com/Chemical-Structure.4988050.html (accessed 01:57, Apr 27, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.84 (Adapted Stein & Brown method) Melting Pt (deg C): 183.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.18E-008 (Modified Grain method) Subcooled liquid VP: 9.83E-007 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): 5653 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.94E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -10.793 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9103 Biowin2 (Non-Linear Model) : 0.9405 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9520 (weeks ) Biowin4 (Primary Survey Model) : 4.0747 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3815 Biowin6 (MITI Non-Linear Model): 0.1225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3873 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): 0.000131 Pa (9.83E-007 mm Hg) Log Koa (Koawin est ): 11.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0229 Octanol/air (Koa) model: 0.0782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.453 Mackay model : 0.647 Octanol/air (Koa) model: 0.862 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.6963 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.534 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.55 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.15 Log Koc: 1.920 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: 0.71 (estimated) Volatilization from Water: Henry LC: 3.94E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.36E+009 hours (9.835E+007 days) Half-Life from Model Lake : 2.575E+010 hours (1.073E+009 days) Removal In Wastewater Treatment: Total removal: 1.87 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 1.91e-005 2.68 1000 Water 36.5 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 596 hr
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