Try beta.chemspider
N-(4-Chloro-2,5-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydro-4-quinolinecarboxamide
CC1(CC2=C(C(CC(=O)N2)C(=O)Nc3cc(c(cc3OC)Cl)OC)C(=O)C1)C
InChI=1S/C20H23ClN2O5/c1-20(2)8-13-18(14(24)9-20)10(5-17(25)22-13)19(26)23-12-7-15(27-3)11(21)6-16(12)28-4/h6-7,10H,5,8-9H2,1-4H3,(H,22,25)(H,23,26)
IPAHKONPBMELQU-UHFFFAOYSA-N
CSID:580256, http://www.chemspider.com/Chemical-Structure.580256.html (accessed 13:50, Jul 3, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.51 (Adapted Stein & Brown method) Melting Pt (deg C): 271.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88E-014 (Modified Grain method) Subcooled liquid VP: 1.49E-011 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): 154.3 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 72.159 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.01E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.992E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -15.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.013 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8784 Biowin2 (Non-Linear Model) : 0.9488 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6342 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4848 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4267 Biowin6 (MITI Non-Linear Model): 0.0526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9018 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): 1.99E-009 Pa (1.49E-011 mm Hg) Log Koa (Koawin est ): 17.013 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.51E+003 Octanol/air (Koa) model: 2.53E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8950 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.147 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 359.7 Log Koc: 2.556 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 = 0.432 (BCF = 2.701) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 7.01E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.685E+014 hours (7.02E+012 days) Half-Life from Model Lake : 1.838E+015 hours (7.658E+013 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 5.34e-006 1.42 1000 Water 38.1 4.32e+003 1000 Soil 61.8 8.64e+003 1000 Sediment 0.0979 3.89e+004 0 Persistence Time: 2.03e+003 hr
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