Try beta.chemspider
Isopropyl 4-(3-chlorophenyl)-7-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)c3ccc(cc3)N(C)C)c4cccc(c4)Cl)C(=O)OC(C)C
InChI=1S/C28H31ClN2O3/c1-16(2)34-28(33)25-17(3)30-23-14-20(18-9-11-22(12-10-18)31(4)5)15-24(32)27(23)26(25)19-7-6-8-21(29)13-19/h6-13,16,20,26,30H,14-15H2,1-5H3
JYSFLFCDAHZSKZ-UHFFFAOYSA-N
CSID:2238564, http://www.chemspider.com/Chemical-Structure.2238564.html (accessed 02:54, Apr 29, 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) = 6.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.77 (Adapted Stein & Brown method) Melting Pt (deg C): 247.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-012 (Modified Grain method) Subcooled liquid VP: 3.15E-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): 0.06072 log Kow used: 6.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23973 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 : 5.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.235E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.11 (KowWin est) Log Kaw used: -12.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5760 Biowin2 (Non-Linear Model) : 0.1052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6717 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8162 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2598 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4137 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): 4.2E-008 Pa (3.15E-010 mm Hg) Log Koa (Koawin est ): 18.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.4 Octanol/air (Koa) model: 1.5E+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 = 364.8608 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.107 Min 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 : 2.402E+005 Log Koc: 5.381 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 = 4.001 (BCF = 1.002e+004) log Kow used: 6.11 (estimated) Volatilization from Water: Henry LC: 5.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.493E+011 hours (1.039E+010 days) Half-Life from Model Lake : 2.72E+012 hours (1.133E+011 days) Removal In Wastewater Treatment: Total removal: 92.57 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.80 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 2.46e-005 0.511 1000 Water 1.08 4.32e+003 1000 Soil 59 8.64e+003 1000 Sediment 39.9 3.89e+004 0 Persistence Time: 1.33e+004 hr
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