Try beta.chemspider
Ethyl 6-methyl-2-({[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)CSc3c4c(nc(n3)C)CCC4)CC(CC2)C
InChI=1S/C22H27N3O3S2/c1-4-28-22(27)19-15-9-8-12(2)10-17(15)30-21(19)25-18(26)11-29-20-14-6-5-7-16(14)23-13(3)24-20/h12H,4-11H2,1-3H3,(H,25,26)
XRBPNFDYHZZSLS-UHFFFAOYSA-N
CSID:20315079, http://www.chemspider.com/Chemical-Structure.20315079.html (accessed 20:43, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.71 (Adapted Stein & Brown method) Melting Pt (deg C): 265.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.4E-014 (Modified Grain method) Subcooled liquid VP: 3.23E-011 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): 0.01727 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.512E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -13.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.095 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1931 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9262 (months ) Biowin4 (Primary Survey Model) : 3.2966 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1729 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7266 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): 4.31E-009 Pa (3.23E-011 mm Hg) Log Koa (Koawin est ): 19.095 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 697 Octanol/air (Koa) model: 3.05E+006 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 = 87.5583 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.466 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 : 2.806E+004 Log Koc: 4.448 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 = 3.775 (BCF = 5962) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 1.27E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.732E+011 hours (4.055E+010 days) Half-Life from Model Lake : 1.062E+013 hours (4.423E+011 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.000178 2.93 1000 Water 2.92 1.44e+003 1000 Soil 53.7 2.88e+003 1000 Sediment 43.4 1.3e+004 0 Persistence Time: 4.88e+003 hr
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