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N-(4-Methoxyphenyl)-1-(3-methoxypropyl)-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
Cc1cccn2c1nc3c(c2=O)cc(n3CCCOC)C(=O)Nc4ccc(cc4)OC
InChI=1S/C23H24N4O4/c1-15-6-4-11-27-20(15)25-21-18(23(27)29)14-19(26(21)12-5-13-30-2)22(28)24-16-7-9-17(31-3)10-8-16/h4,6-11,14H,5,12-13H2,1-3H3,(H,24,28)
OXCYHJKJRQTUPK-UHFFFAOYSA-N
CSID:4093462, http://www.chemspider.com/Chemical-Structure.4093462.html (accessed 23:06, May 2, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.14 (Adapted Stein & Brown method) Melting Pt (deg C): 273.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-014 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 45.93 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1250.6 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 : 1.37E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.457E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -13.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5470 Biowin2 (Non-Linear Model) : 0.2722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8400 (months ) Biowin4 (Primary Survey Model) : 3.4313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0335 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2903 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): 1.51E-009 Pa (1.13E-011 mm Hg) Log Koa (Koawin est ): 15.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+003 Octanol/air (Koa) model: 429 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 = 222.7000 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.576 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.615000 E-17 cm3/molecule-sec Half-Life = 0.204 Days (at 7E11 mol/cm3) Half-Life = 4.898 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 : 2947 Log Koc: 3.469 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 = 0.830 (BCF = 6.757) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.37E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.763E+011 hours (3.651E+010 days) Half-Life from Model Lake : 9.56E+012 hours (3.983E+011 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.00145 0.933 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.84e+003 hr
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