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N-Butyl-1-(3-methoxypropyl)-N,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CCCCN(C)C(=O)c1cc2c(n1CCCOC)nc3c(cccn3c2=O)C
InChI=1S/C21H28N4O3/c1-5-6-10-23(3)21(27)17-14-16-19(24(17)12-8-13-28-4)22-18-15(2)9-7-11-25(18)20(16)26/h7,9,11,14H,5-6,8,10,12-13H2,1-4H3
CXKJGIHSDFVWNP-UHFFFAOYSA-N
CSID:4087588, http://www.chemspider.com/Chemical-Structure.4087588.html (accessed 13:23, Apr 29, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.44 (Adapted Stein & Brown method) Melting Pt (deg C): 228.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-011 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 48.84 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 696.78 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -13.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.635 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7454 Biowin2 (Non-Linear Model) : 0.7911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5285 (weeks-months) Biowin4 (Primary Survey Model) : 3.9618 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1450 Biowin6 (MITI Non-Linear Model): 0.0167 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3530 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): 5.16E-007 Pa (3.87E-009 mm Hg) Log Koa (Koawin est ): 15.635 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81 Octanol/air (Koa) model: 1.06E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.1400 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8854 Log Koc: 3.947 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 = 1.001 (BCF = 10.03) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 9.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+012 hours (5.212E+010 days) Half-Life from Model Lake : 1.365E+013 hours (5.686E+011 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 2.84e-006 1.25 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0995 8.1e+003 0 Persistence Time: 1.53e+003 hr
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