Try beta.chemspider
Allyl 2,7,7-trimethyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccc(c(c3OC)OC)OC)C(=O)OCC=C
InChI=1S/C25H31NO6/c1-8-11-32-24(28)19-14(2)26-16-12-25(3,4)13-17(27)21(16)20(19)15-9-10-18(29-5)23(31-7)22(15)30-6/h8-10,20,26H,1,11-13H2,2-7H3
ATFUMQGFGILGDI-UHFFFAOYSA-N
CSID:2124143, http://www.chemspider.com/Chemical-Structure.2124143.html (accessed 04:24, May 6, 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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.61 (Adapted Stein & Brown method) Melting Pt (deg C): 227.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-011 (Modified Grain method) Subcooled liquid VP: 4.07E-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): 7.015 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.87956 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.236E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1387 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9043 (months ) Biowin4 (Primary Survey Model) : 3.4701 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6632 Biowin6 (MITI Non-Linear Model): 0.2225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1911 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): 5.43E-007 Pa (4.07E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 380.2042 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.255 Min Ozone Reaction: OVERALL Ozone Rate Constant = 15.987499 E-17 cm3/molecule-sec Half-Life = 0.072 Days (at 7E11 mol/cm3) Half-Life = 1.720 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.031E+004 Log Koc: 4.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.355 (BCF = 226.6) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 2.24E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.502E+008 hours (2.292E+007 days) Half-Life from Model Lake : 6.002E+009 hours (2.501E+008 days) Removal In Wastewater Treatment: Total removal: 28.71 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.40 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 0.00274 0.485 1000 Water 9.51 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 2.65 1.3e+004 0 Persistence Time: 2.54e+003 hr
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