N-(3-Chlorophenyl)-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
Cc1cccn2c1nc3c(c2=O)cc(n3C)C(=O)Nc4cccc(c4)Cl
InChI=1S/C19H15ClN4O2/c1-11-5-4-8-24-16(11)22-17-14(19(24)26)10-15(23(17)2)18(25)21-13-7-3-6-12(20)9-13/h3-10H,1-2H3,(H,21,25)
VZCIZZCGDJRCHY-UHFFFAOYSA-N
CSID:3814787, http://www.chemspider.com/Chemical-Structure.3814787.html (accessed 04:50, Apr 20, 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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.92 (Adapted Stein & Brown method) Melting Pt (deg C): 246.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-012 (Modified Grain method) Subcooled liquid VP: 3.96E-010 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): 21.7 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.61E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.524E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -13.182 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.932 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8103 Biowin2 (Non-Linear Model) : 0.7600 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0713 (months ) Biowin4 (Primary Survey Model) : 3.5626 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0622 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5588 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): 5.28E-008 Pa (3.96E-010 mm Hg) Log Koa (Koawin est ): 15.932 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 56.8 Octanol/air (Koa) model: 2.1E+003 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 = 129.0065 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.995 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 : 1.353E+004 Log Koc: 4.131 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 = 1.416 (BCF = 26.09) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 1.61E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.974E+011 hours (2.906E+010 days) Half-Life from Model Lake : 7.608E+012 hours (3.17E+011 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 3.18e-005 1.44 1000 Water 12.2 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 0.174 1.3e+004 0 Persistence Time: 2.55e+003 hr
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