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2-Imino-1-(3-methoxypropyl)-8-methyl-5-oxo-N-(3-pyridinylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
Cc1ccc2nc3c(cc(c(=N)n3CCCOC)C(=O)NCc4cccnc4)c(=O)n2c1
InChI=1S/C23H24N6O3/c1-15-6-7-19-27-21-18(23(31)29(19)14-15)11-17(20(24)28(21)9-4-10-32-2)22(30)26-13-16-5-3-8-25-12-16/h3,5-8,11-12,14,24H,4,9-10,13H2,1-2H3,(H,26,30)
UIKGTPKXWIQKJJ-UHFFFAOYSA-N
CSID:12281912, http://www.chemspider.com/Chemical-Structure.12281912.html (accessed 10:57, Jul 7, 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) = -2.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.20 (Adapted Stein & Brown method) Melting Pt (deg C): 293.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.93E-016 (Modified Grain method) Subcooled liquid VP: 8.67E-013 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): 1.76e+005 log Kow used: -2.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.887E-021 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) : 0.4600 Biowin2 (Non-Linear Model) : 0.0564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9122 (months ) Biowin4 (Primary Survey Model) : 3.6061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2023 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6802 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): 1.16E-010 Pa (8.67E-013 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+004 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 = 249.3421 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 1.69E+005 Log Koc: 5.228 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 = 0.500 (BCF = 3.162) log Kow used: -2.31 (estimated) Volatilization from Water: Henry LC: 2.89E-021 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.217E+017 hours (1.757E+016 days) Half-Life from Model Lake : 4.6E+018 hours (1.917E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 7.5e-008 0.855 1000 Water 49.5 1.44e+003 1000 Soil 50.4 2.88e+003 1000 Sediment 0.0962 1.3e+004 0 Persistence Time: 1.17e+003 hr
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