Try beta.chemspider
Ethyl 6-methyl-2-({[(4-oxo-4,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)CSc3[nH]c(=O)c4c(n3)CCC4)CC(CC2)C
InChI=1S/C21H25N3O4S2/c1-3-28-20(27)17-13-8-7-11(2)9-15(13)30-19(17)23-16(25)10-29-21-22-14-6-4-5-12(14)18(26)24-21/h11H,3-10H2,1-2H3,(H,23,25)(H,22,24,26)
IZHZLUUBUQBFKV-UHFFFAOYSA-N
CSID:20319808, http://www.chemspider.com/Chemical-Structure.20319808.html (accessed 19:35, Apr 26, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.35 (Adapted Stein & Brown method) Melting Pt (deg C): 330.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-018 (Modified Grain method) Subcooled liquid VP: 6.09E-015 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): 0.1605 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.669E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -15.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2383 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0922 (months ) Biowin4 (Primary Survey Model) : 3.7048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0572 Biowin6 (MITI Non-Linear Model): 0.0089 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9192 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): 8.12E-013 Pa (6.09E-015 mm Hg) Log Koa (Koawin est ): 20.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.69E+006 Octanol/air (Koa) model: 3.9E+007 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 = 106.0034 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.211 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs 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 : 3.004E+004 Log Koc: 4.478 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.891 (BCF = 778.5) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 7.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.759E+014 hours (7.331E+012 days) Half-Life from Model Lake : 1.919E+015 hours (7.997E+013 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.00892 1.47 1000 Water 8.22 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 11.7 1.3e+004 0 Persistence Time: 2.73e+003 hr
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