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1-[2-(3,4-Dimethoxyphenyl)ethyl]-8-methyl-2,5-dioxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carbonitrile
Cc1ccc2nc3c(cc(c(=O)n3CCc4ccc(c(c4)OC)OC)C#N)c(=O)n2c1
InChI=1S/C23H20N4O4/c1-14-4-7-20-25-21-17(23(29)27(20)13-14)11-16(12-24)22(28)26(21)9-8-15-5-6-18(30-2)19(10-15)31-3/h4-7,10-11,13H,8-9H2,1-3H3
XMTLHVZSUVFIBJ-UHFFFAOYSA-N
CSID:1448567, http://www.chemspider.com/Chemical-Structure.1448567.html (accessed 09:20, May 20, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.50 (Adapted Stein & Brown method) Melting Pt (deg C): 278.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-014 (Modified Grain method) Subcooled liquid VP: 6.38E-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): 74.27 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 75.981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.525E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -13.790 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5951 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8970 (months ) Biowin4 (Primary Survey Model) : 3.6783 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2330 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8585 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): 8.51E-010 Pa (6.38E-012 mm Hg) Log Koa (Koawin est ): 15.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.53E+003 Octanol/air (Koa) model: 437 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 = 204.7927 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.627 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.448750 E-17 cm3/molecule-sec Half-Life = 0.210 Days (at 7E11 mol/cm3) Half-Life = 5.048 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 : 1.711E+004 Log Koc: 4.233 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 = 0.425 (BCF = 2.662) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.01E+012 hours (1.254E+011 days) Half-Life from Model Lake : 3.283E+013 hours (1.368E+012 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 0.000998 1 1000 Water 35.6 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 0.0895 1.3e+004 0 Persistence Time: 1.45e+003 hr
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