Try beta.chemspider
5-{[3-(Isopropoxycarbonyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino}-3,3-dimethyl-5-oxopentanoic acid
CC1CCc2c(sc(c2C(=O)OC(C)C)NC(=O)CC(C)(C)CC(=O)O)C1
InChI=1S/C20H29NO5S/c1-11(2)26-19(25)17-13-7-6-12(3)8-14(13)27-18(17)21-15(22)9-20(4,5)10-16(23)24/h11-12H,6-10H2,1-5H3,(H,21,22)(H,23,24)
BNESYZRZIWHDMA-UHFFFAOYSA-N
CSID:3757937, http://www.chemspider.com/Chemical-Structure.3757937.html (accessed 02:55, Apr 29, 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) = 4.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.63 (Adapted Stein & Brown method) Melting Pt (deg C): 236.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-012 (Modified Grain method) Subcooled liquid VP: 1.4E-009 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): 0.3531 log Kow used: 4.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 563.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.088E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.64 (KowWin est) Log Kaw used: -11.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8323 Biowin2 (Non-Linear Model) : 0.9562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5636 (weeks-months) Biowin4 (Primary Survey Model) : 3.9436 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3765 Biowin6 (MITI Non-Linear Model): 0.0698 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5397 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): 1.87E-007 Pa (1.4E-009 mm Hg) Log Koa (Koawin est ): 15.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.1 Octanol/air (Koa) model: 1.68E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.1644 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.964 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1222 Log Koc: 3.087 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.469E-003 L/mol-sec Kb Half-Life at pH 8: 14.952 years Kb Half-Life at pH 7: 149.517 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.64 (estimated) Volatilization from Water: Henry LC: 1.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.464E+009 hours (3.11E+008 days) Half-Life from Model Lake : 8.143E+010 hours (3.393E+009 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.57 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 0.00101 1.26 1000 Water 9.7 900 1000 Soil 80.3 1.8e+003 1000 Sediment 9.99 8.1e+003 0 Persistence Time: 2.01e+003 hr
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