Try beta.chemspider
N-(4-Ethylphenyl)-1-(3-methoxypropyl)-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CCc1ccc(cc1)NC(=O)c2cc3c(n2CCCOC)nc4ccccn4c3=O
InChI=1S/C23H24N4O3/c1-3-16-8-10-17(11-9-16)24-22(28)19-15-18-21(26(19)13-6-14-30-2)25-20-7-4-5-12-27(20)23(18)29/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,24,28)
WFHLTIOXNXESHO-UHFFFAOYSA-N
CSID:4087545, http://www.chemspider.com/Chemical-Structure.4087545.html (accessed 07:16, Apr 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 620.08 (Adapted Stein & Brown method) Melting Pt (deg C): 268.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.63E-014 (Modified Grain method) Subcooled liquid VP: 2.2E-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): 25.79 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 464.04 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 : 2.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.554E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -12.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.452 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4773 Biowin2 (Non-Linear Model) : 0.0811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8586 (months ) Biowin4 (Primary Survey Model) : 3.3088 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1641 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5841 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): 2.93E-009 Pa (2.2E-011 mm Hg) Log Koa (Koawin est ): 14.452 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+003 Octanol/air (Koa) model: 69.5 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 = 209.1071 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec Half-Life = 0.988 Days (at 7E11 mol/cm3) Half-Life = 23.710 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 : 7836 Log Koc: 3.894 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 = 1.146 (BCF = 13.98) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 2.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.426E+010 hours (2.261E+009 days) Half-Life from Model Lake : 5.92E+011 hours (2.466E+010 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00785 1.17 1000 Water 17.1 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2e+003 hr
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