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7,7-Dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxylate
Cc1ccc(cc1)n2c3c(cc(c2=O)C(=O)[O-])C(=O)CC(C3)(C)C
InChI=1S/C19H19NO4/c1-11-4-6-12(7-5-11)20-15-9-19(2,3)10-16(21)13(15)8-14(17(20)22)18(23)24/h4-8H,9-10H2,1-3H3,(H,23,24)/p-1
GABNFGMDBLIYKU-UHFFFAOYSA-M
CSID:3939935, http://www.chemspider.com/Chemical-Structure.3939935.html (accessed 04:32, May 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.95 (Adapted Stein & Brown method) Melting Pt (deg C): 220.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.73E-011 (Modified Grain method) Subcooled liquid VP: 9.62E-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): 94.76 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 93.687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.492E-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) : 0.7531 Biowin2 (Non-Linear Model) : 0.5309 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4811 (weeks-months) Biowin4 (Primary Survey Model) : 3.7251 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3581 Biowin6 (MITI Non-Linear Model): 0.0923 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4973 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): 1.28E-006 Pa (9.62E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.34 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.0746 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.462 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.07 Log Koc: 1.864 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 3.49E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.024E+009 hours (1.26E+008 days) Half-Life from Model Lake : 3.299E+010 hours (1.375E+009 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.00041 2.98 1000 Water 18.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 0.107 8.1e+003 0 Persistence Time: 1.56e+003 hr
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