Try beta.chemspider
Methyl 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)OC
InChI=1S/C21H23NO5/c1-11-17(20(24)25-4)18(12-5-6-15-16(7-12)27-10-26-15)19-13(22-11)8-21(2,3)9-14(19)23/h5-7,18,22H,8-10H2,1-4H3
KZTTVJBAIMBZLD-UHFFFAOYSA-N
CSID:538170, http://www.chemspider.com/Chemical-Structure.538170.html (accessed 15:30, May 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.30 (Adapted Stein & Brown method) Melting Pt (deg C): 203.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.12E-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): 534.7 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2586.2 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.454E-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) : 0.0279 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2955 (weeks-months) Biowin4 (Primary Survey Model) : 3.3919 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2703 Biowin6 (MITI Non-Linear Model): 0.0145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9148 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): 1.08E-005 Pa (8.12E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.277 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 423.9141 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.167 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): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.97 Log Koc: 1.881 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.062 (BCF = 11.53) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 9.45E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.19E+009 hours (4.959E+007 days) Half-Life from Model Lake : 1.298E+010 hours (5.41E+008 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 0.000129 0.394 1000 Water 18.5 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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