Try beta.chemspider
5-(2-Chlorophenyl)-8,8-dimethyl-5,8,9,10-tetrahydropyrimido[4,5-b]quinoline-2,4,6(1H,3H,7H)-trione
CC1(CC2=C(C(c3c([nH]c(=O)[nH]c3=O)N2)c4ccccc4Cl)C(=O)C1)C
InChI=1S/C19H18ClN3O3/c1-19(2)7-11-14(12(24)8-19)13(9-5-3-4-6-10(9)20)15-16(21-11)22-18(26)23-17(15)25/h3-6,13H,7-8H2,1-2H3,(H3,21,22,23,25,26)
VVYJNZDCVWUHRU-UHFFFAOYSA-N
CSID:2736546, http://www.chemspider.com/Chemical-Structure.2736546.html (accessed 06:44, Apr 25, 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) = 2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.01 (Adapted Stein & Brown method) Melting Pt (deg C): 275.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-014 (Modified Grain method) Subcooled liquid VP: 8.9E-012 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): 33.05 log Kow used: 2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6521 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides 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]: 2.265E-016 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) : 0.4195 Biowin2 (Non-Linear Model) : 0.0084 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8859 (months ) Biowin4 (Primary Survey Model) : 2.9450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1058 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9773 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): 1.19E-009 Pa (8.9E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53E+003 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.1956 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.890 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 5235 Log Koc: 3.719 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 = 1.230 (BCF = 16.97) log Kow used: 2.51 (estimated) Volatilization from Water: Henry LC: 2.26E-016 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.985E+012 hours (2.077E+011 days) Half-Life from Model Lake : 5.438E+013 hours (2.266E+012 days) Removal In Wastewater Treatment: Total removal: 3.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.02 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 0.000252 1.15 1000 Water 14.6 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.127 1.3e+004 0 Persistence Time: 2.36e+003 hr
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