Try beta.chemspider
Methyl 2-{[(6,7-dimethyl-3-oxo-1,2,3,4-tetrahydro-2-quinoxalinyl)acetyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
Cc1cc2c(cc1C)NC(=O)C(N2)CC(=O)Nc3c(c(c(s3)C)C)C(=O)OC
InChI=1S/C20H23N3O4S/c1-9-6-13-14(7-10(9)2)22-18(25)15(21-13)8-16(24)23-19-17(20(26)27-5)11(3)12(4)28-19/h6-7,15,21H,8H2,1-5H3,(H,22,25)(H,23,24)
DQGPBJYTMFWQRT-UHFFFAOYSA-N
CSID:2192249, http://www.chemspider.com/Chemical-Structure.2192249.html (accessed 13:50, Jul 3, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.33 (Adapted Stein & Brown method) Melting Pt (deg C): 283.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-015 (Modified Grain method) Subcooled liquid VP: 3.1E-012 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): 7.364 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.76663 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.042E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -14.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.986 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1358 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9094 (months ) Biowin4 (Primary Survey Model) : 3.5258 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2016 Biowin6 (MITI Non-Linear Model): 0.0136 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0977 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): 4.13E-010 Pa (3.1E-012 mm Hg) Log Koa (Koawin est ): 17.986 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+003 Octanol/air (Koa) model: 2.38E+005 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 = 190.0753 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.675 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6494 Log Koc: 3.813 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.653 (BCF = 44.98) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.045E+013 hours (1.686E+012 days) Half-Life from Model Lake : 4.413E+014 hours (1.839E+013 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 8.55e-005 1.35 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.302 1.3e+004 0 Persistence Time: 2.7e+003 hr
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