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Isopropyl 6-methyl-2-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Cc1ccccc1c2cc(c3ccccc3n2)C(=O)Nc4c(c5c(s4)CC(CC5)C)C(=O)OC(C)C
InChI=1S/C30H30N2O3S/c1-17(2)35-30(34)27-22-14-13-18(3)15-26(22)36-29(27)32-28(33)23-16-25(20-10-6-5-9-19(20)4)31-24-12-8-7-11-21(23)24/h5-12,16-18H,13-15H2,1-4H3,(H,32,33)
GBNMLQNMHDIVPV-UHFFFAOYSA-N
CSID:2699144, http://www.chemspider.com/Chemical-Structure.2699144.html (accessed 15:25, May 23, 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) = 7.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 692.09 (Adapted Stein & Brown method) Melting Pt (deg C): 302.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-016 (Modified Grain method) Subcooled liquid VP: 2.72E-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): 0.0001316 log Kow used: 7.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.056798 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.90 (KowWin est) Log Kaw used: -12.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9492 Biowin2 (Non-Linear Model) : 0.9636 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1084 (months ) Biowin4 (Primary Survey Model) : 3.4942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1634 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5157 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): 3.63E-011 Pa (2.72E-013 mm Hg) Log Koa (Koawin est ): 20.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E+004 Octanol/air (Koa) model: 3.29E+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 = 142.8854 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.043E+007 Log Koc: 7.018 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 = 3.581 (BCF = 3807) log Kow used: 7.90 (estimated) Volatilization from Water: Henry LC: 1.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.017E+010 hours (3.757E+009 days) Half-Life from Model Lake : 9.836E+011 hours (4.098E+010 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0109 1.2 1000 Water 1.39 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.5 1.3e+004 0 Persistence Time: 4.79e+003 hr
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