Try beta.chemspider
Ethyl 4-(3-allyl-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3cc(c(c(c3)OC)O)CC=C)C(=O)CC(C2)(C)C)C
InChI=1S/C25H31NO5/c1-7-9-15-10-16(11-19(30-6)23(15)28)21-20(24(29)31-8-2)14(3)26-17-12-25(4,5)13-18(27)22(17)21/h7,10-11,21,26,28H,1,8-9,12-13H2,2-6H3
ZUJIVEDVNSGHIF-UHFFFAOYSA-N
CSID:2210809, http://www.chemspider.com/Chemical-Structure.2210809.html (accessed 01:17, Apr 30, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.34 (Adapted Stein & Brown method) Melting Pt (deg C): 232.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method) Subcooled liquid VP: 2.26E-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): 1.591 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4263 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Phenols 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]: 4.610E-013 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) : 1.0529 Biowin2 (Non-Linear Model) : 0.9865 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0374 (months ) Biowin4 (Primary Survey Model) : 3.3101 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3285 Biowin6 (MITI Non-Linear Model): 0.0435 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5086 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): 3.01E-008 Pa (2.26E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 99.6 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 267.0593 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.837 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 Reaction With Nitrate Radicals May Be Important! 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 : 8.985E+004 Log Koc: 4.954 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.027 (BCF = 1064) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 4.61E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.62E+009 hours (1.092E+008 days) Half-Life from Model Lake : 2.858E+010 hours (1.191E+009 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.00627 0.617 1000 Water 8.18 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 17.5 1.3e+004 0 Persistence Time: 2.61e+003 hr
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