Try beta.chemspider
2-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4c(n(c(=O)n(c4=O)C)C)N
InChI=1S/C21H19N5O5S/c1-11-13-9-15(32-19(13)26(23-11)12-7-5-4-6-8-12)20(29)31-10-14(27)16-17(22)24(2)21(30)25(3)18(16)28/h4-9H,10,22H2,1-3H3
INOQCLFKHJHRGR-UHFFFAOYSA-N
CSID:3382671, http://www.chemspider.com/Chemical-Structure.3382671.html (accessed 22:44, May 9, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.22 (Adapted Stein & Brown method) Melting Pt (deg C): 304.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.47E-016 (Modified Grain method) Subcooled liquid VP: 1.98E-013 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): 36.39 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.461 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.85E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -21.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0493 Biowin2 (Non-Linear Model) : 0.9754 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2864 (weeks-months) Biowin4 (Primary Survey Model) : 3.3799 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0012 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0660 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): 2.64E-011 Pa (1.98E-013 mm Hg) Log Koa (Koawin est ): 23.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+005 Octanol/air (Koa) model: 7.43E+010 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 = 44.6181 E-12 cm3/molecule-sec Half-Life = 0.240 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.877 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 761.6 Log Koc: 2.882 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.734 (BCF = 5.418) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 5.85E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.131E+020 hours (8.88E+018 days) Half-Life from Model Lake : 2.325E+021 hours (9.688E+019 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 6.2e-010 5.55 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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