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N-Cyclopentyl-N-[2-(cyclopentylamino)-2-oxoethyl]-4-methyl-2-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-4-carboxamide
CC1(CC(=O)N=C2N1C=CC=C2)C(=O)N(CC(=O)NC3CCCC3)C4CCCC4
InChI=1S/C22H30N4O3/c1-22(14-19(27)24-18-12-6-7-13-26(18)22)21(29)25(17-10-4-5-11-17)15-20(28)23-16-8-2-3-9-16/h6-7,12-13,16-17H,2-5,8-11,14-15H2,1H3,(H,23,28)
RLWMYXFCBWQDAC-UHFFFAOYSA-N
CSID:565792, http://www.chemspider.com/Chemical-Structure.565792.html (accessed 04:28, May 22, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.22 (Adapted Stein & Brown method) Melting Pt (deg C): 265.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-014 (Modified Grain method) Subcooled liquid VP: 3.53E-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): 22.18 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32002 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.953E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -13.549 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7942 Biowin2 (Non-Linear Model) : 0.7329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9980 (months ) Biowin4 (Primary Survey Model) : 3.5302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1245 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9828 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): 4.71E-009 Pa (3.53E-011 mm Hg) Log Koa (Koawin est ): 16.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 637 Octanol/air (Koa) model: 2.88E+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 = 140.4722 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 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 : 1.942E+004 Log Koc: 4.288 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 = 1.238 (BCF = 17.3) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 6.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.691E+012 hours (7.048E+010 days) Half-Life from Model Lake : 1.845E+013 hours (7.688E+011 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.000182 1.73 1000 Water 14.5 1.44e+003 1000 Soil 85.4 2.88e+003 1000 Sediment 0.129 1.3e+004 0 Persistence Time: 2.38e+003 hr
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