Try beta.chemspider
Tetrahydro-2-furanylmethyl 2,7,7-trimethyl-5-oxo-4-(4-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3ccncc3)C(=O)OCC4CCCO4
InChI=1S/C23H28N2O4/c1-14-19(22(27)29-13-16-5-4-10-28-16)20(15-6-8-24-9-7-15)21-17(25-14)11-23(2,3)12-18(21)26/h6-9,16,20,25H,4-5,10-13H2,1-3H3
HZERHYRRUCVMGY-UHFFFAOYSA-N
CSID:2139952, http://www.chemspider.com/Chemical-Structure.2139952.html (accessed 16:16, Apr 23, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.00 (Adapted Stein & Brown method) Melting Pt (deg C): 217.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-010 (Modified Grain method) Subcooled liquid VP: 1.53E-008 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): 2001 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5472.1 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]: 3.546E-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) : 0.2624 Biowin2 (Non-Linear Model) : 0.0163 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9553 (months ) Biowin4 (Primary Survey Model) : 3.2753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2478 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3935 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): 2.04E-006 Pa (1.53E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.0580 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 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): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8337 Log Koc: 3.921 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 = 1.567 (BCF = 36.92) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 3.55E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.288E+010 hours (1.37E+009 days) Half-Life from Model Lake : 3.587E+011 hours (1.495E+010 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 1.53e-005 0.828 1000 Water 11 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 0.24 1.3e+004 0 Persistence Time: 2.65e+003 hr
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