Try beta.chemspider
7-Cyclopropyl-1-ethyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidine-5-carboxylic acid
CCn1c2c(c(cc(n2)C3CC3)C(=O)O)c(=O)nc1S
InChI=1S/C13H13N3O3S/c1-2-16-10-9(11(17)15-13(16)20)7(12(18)19)5-8(14-10)6-3-4-6/h5-6H,2-4H2,1H3,(H,18,19)(H,15,17,20)
UXBPJYPGWGPPNI-UHFFFAOYSA-N
CSID:12517837, http://www.chemspider.com/Chemical-Structure.12517837.html (accessed 22:02, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.63 (Adapted Stein & Brown method) Melting Pt (deg C): 206.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.16E-010 (Modified Grain method) Subcooled liquid VP: 5.97E-008 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): 734.2 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 180.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.738E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -13.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.910 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6815 Biowin2 (Non-Linear Model) : 0.3811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9200 (weeks ) Biowin4 (Primary Survey Model) : 3.8130 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1407 Biowin6 (MITI Non-Linear Model): 0.0198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6217 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): 7.96E-006 Pa (5.97E-008 mm Hg) Log Koa (Koawin est ): 15.910 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.377 Octanol/air (Koa) model: 2E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.3666 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1775 Log Koc: 3.249 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: 1.95 (estimated) Volatilization from Water: Henry LC: 2.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.729E+012 hours (1.554E+011 days) Half-Life from Model Lake : 4.068E+013 hours (1.695E+012 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 1.1e-007 1.68 1000 Water 23.4 360 1000 Soil 76.6 720 1000 Sediment 0.0782 3.24e+003 0 Persistence Time: 704 hr
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