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2-Imino-1-[3-(4-morpholinyl)propyl]-5-oxo-N-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
c1ccc(cc1)CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(c2=N)CCCN5CCOCC5
InChI=1S/C27H30N6O3/c28-24-21(26(34)29-11-10-20-7-2-1-3-8-20)19-22-25(30-23-9-4-5-13-32(23)27(22)35)33(24)14-6-12-31-15-17-36-18-16-31/h1-5,7-9,13,19,28H,6,10-12,14-18H2,(H,29,34)
MYQMLIGHBQDVAW-UHFFFAOYSA-N
CSID:11968615, http://www.chemspider.com/Chemical-Structure.11968615.html (accessed 11:22, May 13, 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) = -1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 728.34 (Adapted Stein & Brown method) Melting Pt (deg C): 319.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-017 (Modified Grain method) Subcooled liquid VP: 2.89E-014 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): 978.2 log Kow used: -1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 404.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.163E-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) : 0.5663 Biowin2 (Non-Linear Model) : 0.1426 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6992 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1952 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2726 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7562 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): 3.85E-012 Pa (2.89E-014 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+005 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 = 367.4192 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.960 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 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 : 9.651E+005 Log Koc: 5.985 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: -1.59 (estimated) Volatilization from Water: Henry LC: 9.16E-021 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.409E+017 hours (5.873E+015 days) Half-Life from Model Lake : 1.538E+018 hours (6.407E+016 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 6.55e-006 0.682 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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