Try beta.chemspider
Methyl 7-(3,4-dimethoxyphenyl)-2-methyl-4-[4-(methylsulfanyl)phenyl]-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(c(c3)OC)OC)c4ccc(cc4)SC)C(=O)OC
InChI=1S/C27H29NO5S/c1-15-24(27(30)33-4)25(16-6-9-19(34-5)10-7-16)26-20(28-15)12-18(13-21(26)29)17-8-11-22(31-2)23(14-17)32-3/h6-11,14,18,25,28H,12-13H2,1-5H3
PAEHHYLJZDHANR-UHFFFAOYSA-N
CSID:2385657, http://www.chemspider.com/Chemical-Structure.2385657.html (accessed 11:56, Apr 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.55 (Adapted Stein & Brown method) Melting Pt (deg C): 258.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-013 (Modified Grain method) Subcooled liquid VP: 8.05E-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): 1.116 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.077555 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 : 2.52E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.278E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -14.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.607 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2272 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0156 (months ) Biowin4 (Primary Survey Model) : 3.4230 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2501 Biowin6 (MITI Non-Linear Model): 0.0231 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3193 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): 1.07E-008 Pa (8.05E-011 mm Hg) Log Koa (Koawin est ): 19.607 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 280 Octanol/air (Koa) model: 9.93E+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 = 221.0881 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.807E+005 Log Koc: 5.257 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.857 (BCF = 720.2) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.52E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.088E+013 hours (2.12E+012 days) Half-Life from Model Lake : 5.551E+014 hours (2.313E+013 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 2.12e-006 0.715 1000 Water 7.39 1.44e+003 1000 Soil 83 2.88e+003 1000 Sediment 9.63 1.3e+004 0 Persistence Time: 3.16e+003 hr
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