Try beta.chemspider
Tetrahydro-2-furanylmethyl 2,7,7-trimethyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccc(cc3)SC)C(=O)OCC4CCCO4
InChI=1S/C25H31NO4S/c1-15-21(24(28)30-14-17-6-5-11-29-17)22(16-7-9-18(31-4)10-8-16)23-19(26-15)12-25(2,3)13-20(23)27/h7-10,17,22,26H,5-6,11-14H2,1-4H3
QCWNEXDDHRHROP-UHFFFAOYSA-N
CSID:2139806, http://www.chemspider.com/Chemical-Structure.2139806.html (accessed 14:43, Apr 30, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.42 (Adapted Stein & Brown method) Melting Pt (deg C): 235.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.05E-012 (Modified Grain method) Subcooled liquid VP: 1.51E-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): 1.554 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7519 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.010E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -14.010 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.740 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3955 Biowin2 (Non-Linear Model) : 0.0431 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0698 (months ) Biowin4 (Primary Survey Model) : 3.2289 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1475 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1141 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): 2.01E-007 Pa (1.51E-009 mm Hg) Log Koa (Koawin est ): 18.740 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.9 Octanol/air (Koa) model: 1.35E+006 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 = 187.3682 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.685 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 2.609E+004 Log Koc: 4.416 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.945 (BCF = 881.1) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 2.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.148E+012 hours (2.145E+011 days) Half-Life from Model Lake : 5.616E+013 hours (2.34E+012 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 9.29e-007 0.789 1000 Water 7.08 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 11.9 1.3e+004 0 Persistence Time: 3.24e+003 hr
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