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Allyl 4-(4,5-dimethoxy-2-nitrophenyl)-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)c3cc(c(cc3[N+](=O)[O-])OC)OC)C(=O)OCC=C
InChI=1S/C24H28N2O7/c1-7-8-33-23(28)20-13(2)25-15-11-24(3,4)12-17(27)22(15)21(20)14-9-18(31-5)19(32-6)10-16(14)26(29)30/h7,9-10,21,25H,1,8,11-12H2,2-6H3
ZCCFFFDTXQUZQF-UHFFFAOYSA-N
CSID:2366916, http://www.chemspider.com/Chemical-Structure.2366916.html (accessed 00:15, Jun 9, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 564.64 (Adapted Stein & Brown method) Melting Pt (deg C): 242.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-012 (Modified Grain method) Subcooled liquid VP: 6.11E-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): 2.528 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.77721 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]: 6.368E-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) : 0.6946 Biowin2 (Non-Linear Model) : 0.8914 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7597 (months ) Biowin4 (Primary Survey Model) : 3.2630 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2355 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5036 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): 8.15E-008 Pa (6.11E-010 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 36.8 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.8900 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.694 Hrs 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.455E+004 Log Koc: 4.163 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 = 2.318 (BCF = 208) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 6.37E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.964E+009 hours (8.185E+007 days) Half-Life from Model Lake : 2.143E+010 hours (8.929E+008 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.00527 0.768 1000 Water 9.8 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 2.41 1.3e+004 0 Persistence Time: 2.46e+003 hr
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