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3-Benzyl 6-methyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3,6-quinolinedicarboxylate
CC1CC2=C(C(C(=C(N2)C)C(=O)OCc3ccccc3)c4ccc5c(c4)OCO5)C(=O)C1C(=O)OC
InChI=1S/C28H27NO7/c1-15-11-19-25(26(30)22(15)27(31)33-3)24(18-9-10-20-21(12-18)36-14-35-20)23(16(2)29-19)28(32)34-13-17-7-5-4-6-8-17/h4-10,12,15,22,24,29H,11,13-14H2,1-3H3
GMJARVMPYSEEPE-UHFFFAOYSA-N
CSID:2229788, http://www.chemspider.com/Chemical-Structure.2229788.html (accessed 02:41, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.23 (Adapted Stein & Brown method) Melting Pt (deg C): 254.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 22.9 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33.636 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.254E-014 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) : 0.4569 Biowin2 (Non-Linear Model) : 0.4535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4044 (weeks-months) Biowin4 (Primary Survey Model) : 3.6059 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1792 Biowin6 (MITI Non-Linear Model): 0.0034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3966 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 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 = 439.0857 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.539 Min Ozone Reaction: OVERALL Ozone Rate Constant = 24.427498 E-17 cm3/molecule-sec Half-Life = 0.047 Days (at 7E11 mol/cm3) Half-Life = 1.126 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 : 1017 Log Koc: 3.007 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.579E-003 L/mol-sec Kb Half-Life at pH 8: 3.338 years Kb Half-Life at pH 7: 33.382 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.617 (BCF = 41.43) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1.25E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.033E+011 hours (4.303E+009 days) Half-Life from Model Lake : 1.126E+012 hours (4.694E+010 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000988 0.385 1000 Water 13.2 900 1000 Soil 86.5 1.8e+003 1000 Sediment 0.307 8.1e+003 0 Persistence Time: 1.71e+003 hr
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