Cyclopentyl 4-(1,3-benzodioxol-5-yl)-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)c3ccc4c(c3)OCO4)C(=O)OC5CCCC5
InChI=1S/C25H29NO5/c1-14-21(24(28)31-16-6-4-5-7-16)22(15-8-9-19-20(10-15)30-13-29-19)23-17(26-14)11-25(2,3)12-18(23)27/h8-10,16,22,26H,4-7,11-13H2,1-3H3
MSLSLNQMUHUUML-UHFFFAOYSA-N
CSID:2357983, http://www.chemspider.com/Chemical-Structure.2357983.html (accessed 20:28, Mar 27, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 531.82 (Adapted Stein & Brown method) Melting Pt (deg C): 227.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-011 (Modified Grain method) Subcooled liquid VP: 4.26E-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): 7.496 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.382 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.126E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -10.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0021 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1760 (months ) Biowin4 (Primary Survey Model) : 3.3138 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2003 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2759 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): 5.68E-007 Pa (4.26E-009 mm Hg) Log Koa (Koawin est ): 14.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.28 Octanol/air (Koa) model: 51.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 430.3194 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.896 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.683748 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.782 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 443 Log Koc: 2.646 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.544E-003 L/mol-sec Kb Half-Life at pH 8: 14.223 years Kb Half-Life at pH 7: 142.230 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.431 (BCF = 269.9) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 1.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.731E+008 hours (3.638E+007 days) Half-Life from Model Lake : 9.525E+009 hours (3.969E+008 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00167 0.358 1000 Water 9.2 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 3.27 1.3e+004 0 Persistence Time: 2.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight