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Ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC
InChI=1S/C22H27N5O4/c1-4-30-18(28)6-5-9-31-16-7-8-17(29-3)14(11-16)10-15-12-25-21-19(13(15)2)20(23)26-22(24)27-21/h7-8,11-12H,4-6,9-10H2,1-3H3,(H4,23,24,25,26,27)
OJXNTDHQQMJPKJ-UHFFFAOYSA-N
CSID:4981632, http://www.chemspider.com/Chemical-Structure.4981632.html (accessed 04:23, Apr 27, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.71 (Adapted Stein & Brown method) Melting Pt (deg C): 258.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-013 (Modified Grain method) Subcooled liquid VP: 8.47E-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): 0.67 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.005E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -16.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.987 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6248 Biowin2 (Non-Linear Model) : 0.9470 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8633 (months ) Biowin4 (Primary Survey Model) : 3.2632 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0822 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1221 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): 1.13E-008 Pa (8.47E-011 mm Hg) Log Koa (Koawin est ): 20.987 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 266 Octanol/air (Koa) model: 2.38E+008 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 = 261.1671 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.487 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 9.946E+004 Log Koc: 4.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.457 (BCF = 286.3) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 3.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.81E+015 hours (1.587E+014 days) Half-Life from Model Lake : 4.156E+016 hours (1.732E+015 days) Removal In Wastewater Treatment: Total removal: 34.83 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 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 2.71e-008 0.983 1000 Water 8.36 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 3.2 1.3e+004 0 Persistence Time: 2.95e+003 hr
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