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Tetrahydro-2-furanylmethyl 4-(2,3-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cccc(c3OC)OC)C(=O)OCC4CCCO4
InChI=1S/C26H33NO6/c1-15-21(25(29)33-14-16-8-7-11-32-16)22(17-9-6-10-20(30-4)24(17)31-5)23-18(27-15)12-26(2,3)13-19(23)28/h6,9-10,16,22,27H,7-8,11-14H2,1-5H3
JWTBTBOQPLDZFB-UHFFFAOYSA-N
CSID:2139991, http://www.chemspider.com/Chemical-Structure.2139991.html (accessed 21:46, Jun 15, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.87 (Adapted Stein & Brown method) Melting Pt (deg C): 236.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 8.312 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6258 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]: 4.868E-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) : 0.6527 Biowin2 (Non-Linear Model) : 0.7680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9227 (months ) Biowin4 (Primary Survey Model) : 3.3630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4886 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7423 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 216.9700 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.592 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4402 Log Koc: 3.644 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.209 (BCF = 161.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 4.87E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.567E+009 hours (1.07E+008 days) Half-Life from Model Lake : 2.801E+010 hours (1.167E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.0022 0.723 1000 Water 9.31 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 1.62 1.3e+004 0 Persistence Time: 2.67e+003 hr
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