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N,1-Dibenzyl-N-butyl-9-methyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CCCCN(Cc1ccccc1)C(=O)c2cc3c(n2Cc4ccccc4)nc5c(cccn5c3=O)C
InChI=1S/C30H30N4O2/c1-3-4-17-32(20-23-13-7-5-8-14-23)30(36)26-19-25-28(34(26)21-24-15-9-6-10-16-24)31-27-22(2)12-11-18-33(27)29(25)35/h5-16,18-19H,3-4,17,20-21H2,1-2H3
MHYFKLSPZOOVEJ-UHFFFAOYSA-N
CSID:1504774, http://www.chemspider.com/Chemical-Structure.1504774.html (accessed 07:19, Jul 9, 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.88 (Adapted Stein & Brown method) Melting Pt (deg C): 284.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-015 (Modified Grain method) Subcooled liquid VP: 2.66E-012 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): 0.006968 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025374 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.179E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -13.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.646 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3041 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3732 (weeks-months) Biowin4 (Primary Survey Model) : 3.8455 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3148 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5472 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): 3.55E-010 Pa (2.66E-012 mm Hg) Log Koa (Koawin est ): 18.646 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+003 Octanol/air (Koa) model: 1.09E+006 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 = 157.0289 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.383E+007 Log Koc: 7.377 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 = 2.936 (BCF = 862.2) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 2.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.421E+012 hours (1.842E+011 days) Half-Life from Model Lake : 4.823E+013 hours (2.01E+012 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00127 1.25 1000 Water 9.45 900 1000 Soil 78.9 1.8e+003 1000 Sediment 11.7 8.1e+003 0 Persistence Time: 2.04e+003 hr
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