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3-(2-Isopropoxyethyl) 6-methyl 4-(2-isopropoxyphenyl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OCCOC(C)C)c3ccccc3OC(C)C)C(=O)C1C(=O)OC
InChI=1S/C28H37NO7/c1-15(2)34-12-13-35-28(32)23-18(6)29-20-14-17(5)22(27(31)33-7)26(30)25(20)24(23)19-10-8-9-11-21(19)36-16(3)4/h8-11,15-17,22,24,29H,12-14H2,1-7H3
JBZKLCPZIBYALY-UHFFFAOYSA-N
CSID:4480187, http://www.chemspider.com/Chemical-Structure.4480187.html (accessed 03:40, Jul 4, 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) = 4.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.42 (Adapted Stein & Brown method) Melting Pt (deg C): 238.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-012 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 1.727 log Kow used: 4.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3633 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters 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]: 2.135E-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) : 0.8579 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2358 (months ) Biowin4 (Primary Survey Model) : 3.6048 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3291 Biowin6 (MITI Non-Linear Model): 0.0236 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4550 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): 1.49E-007 Pa (1.12E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.1 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 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 = 218.0311 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 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 : 4715 Log Koc: 3.673 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.291E-003 L/mol-sec Kb Half-Life at pH 8: 5.118 years Kb Half-Life at pH 7: 51.180 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.571 (BCF = 372.8) log Kow used: 4.25 (estimated) Volatilization from Water: Henry LC: 2.14E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 6.128E+008 hours (2.553E+007 days) Half-Life from Model Lake : 6.685E+009 hours (2.786E+008 days) Removal In Wastewater Treatment: Total removal: 42.58 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.16 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 0.00743 0.721 1000 Water 9.89 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 5.42 1.3e+004 0 Persistence Time: 2.35e+003 hr
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