Ethyl 4-[(1-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidin-2-yl)carbonyl]-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)C(=O)c2cc3c(n2C)nc4ccccn4c3=O
InChI=1S/C19H21N5O4/c1-3-28-19(27)23-10-8-22(9-11-23)18(26)14-12-13-16(21(14)2)20-15-6-4-5-7-24(15)17(13)25/h4-7,12H,3,8-11H2,1-2H3
MWCNTROAMCARNQ-UHFFFAOYSA-N
CSID:2884198, http://www.chemspider.com/Chemical-Structure.2884198.html (accessed 14:52, Mar 28, 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) = 0.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.38 (Adapted Stein & Brown method) Melting Pt (deg C): 234.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-011 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 1829 log Kow used: 0.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.766E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.37 (KowWin est) Log Kaw used: -18.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0644 Biowin2 (Non-Linear Model) : 0.9810 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1945 (months ) Biowin4 (Primary Survey Model) : 3.8976 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0596 Biowin6 (MITI Non-Linear Model): 0.0087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3024 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): 2.4E-007 Pa (1.8E-009 mm Hg) Log Koa (Koawin est ): 18.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.5 Octanol/air (Koa) model: 5.77E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.3391 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.915 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8862 Log Koc: 3.948 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.37 (estimated) Volatilization from Water: Henry LC: 2.44E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.705E+016 hours (1.96E+015 days) Half-Life from Model Lake : 5.132E+017 hours (2.138E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.13e-010 1.74 1000 Water 47.8 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 0.0951 1.3e+004 0 Persistence Time: 1.2e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight