Try beta.chemspider
3-[2-(Ethylsulfanyl)ethyl] 6-methyl 2,7-dimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CCSCCOC(=O)C1=C(NC2=C(C1c3ccc(cc3)C)C(=O)C(C(C2)C)C(=O)OC)C
InChI=1S/C25H31NO5S/c1-6-32-12-11-31-25(29)20-16(4)26-18-13-15(3)19(24(28)30-5)23(27)22(18)21(20)17-9-7-14(2)8-10-17/h7-10,15,19,21,26H,6,11-13H2,1-5H3
VBOODRDWLXTKFU-UHFFFAOYSA-N
CSID:3620491, http://www.chemspider.com/Chemical-Structure.3620491.html (accessed 16:29, Jul 1, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.75 (Adapted Stein & Brown method) Melting Pt (deg C): 232.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-011 (Modified Grain method) Subcooled liquid VP: 2.24E-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): 3.248 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -14.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.325 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1481 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3206 (weeks-months) Biowin4 (Primary Survey Model) : 3.5295 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4484 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1511 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): 2.99E-007 Pa (2.24E-009 mm Hg) Log Koa (Koawin est ): 18.325 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10 Octanol/air (Koa) model: 5.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.1835 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.161E+004 Log Koc: 4.335 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.989E-003 L/mol-sec Kb Half-Life at pH 8: 11.044 years Kb Half-Life at pH 7: 110.437 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.565 (BCF = 367.6) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.231E+012 hours (2.596E+011 days) Half-Life from Model Lake : 6.797E+013 hours (2.832E+012 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 8.74e-007 0.673 1000 Water 10.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.36 8.1e+003 0 Persistence Time: 1.93e+003 hr
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