Try beta.chemspider
Isopropyl 4-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccccc3)c4cc(ccc4OC)OC)C(=O)OC(C)C
InChI=1S/C28H31NO5/c1-16(2)34-28(31)25-17(3)29-22-13-19(18-9-7-6-8-10-18)14-23(30)27(22)26(25)21-15-20(32-4)11-12-24(21)33-5/h6-12,15-16,19,26,29H,13-14H2,1-5H3
BDIRTTXPYYSWFV-UHFFFAOYSA-N
CSID:2138988, http://www.chemspider.com/Chemical-Structure.2138988.html (accessed 09:32, May 3, 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) = 5.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 569.90 (Adapted Stein & Brown method) Melting Pt (deg C): 245.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method) Subcooled liquid VP: 4.47E-010 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): 0.5628 log Kow used: 5.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.093856 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 : 1.53E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.975E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.10 (KowWin est) Log Kaw used: -13.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.304 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3639 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0774 (months ) Biowin4 (Primary Survey Model) : 3.4539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2613 Biowin6 (MITI Non-Linear Model): 0.0391 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3624 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): 5.96E-008 Pa (4.47E-010 mm Hg) Log Koa (Koawin est ): 18.304 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 50.3 Octanol/air (Koa) model: 4.94E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.6730 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.99E+004 Log Koc: 5.000 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 = 3.229 (BCF = 1695) log Kow used: 5.10 (estimated) Volatilization from Water: Henry LC: 1.53E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.221E+011 hours (3.426E+010 days) Half-Life from Model Lake : 8.969E+012 hours (3.737E+011 days) Removal In Wastewater Treatment: Total removal: 80.63 percent Total biodegradation: 0.70 percent Total sludge adsorption: 79.94 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 1.87e-005 0.634 1000 Water 5.76 1.44e+003 1000 Soil 72.4 2.88e+003 1000 Sediment 21.8 1.3e+004 0 Persistence Time: 3.63e+003 hr
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