9-Benzyl-2-(4-fluorophenyl)-7,8,9,10-tetrahydroimidazo[1,2-c]pyrido[3,4-e]pyrimidin-5(6H)-one
C1CN(CC2=C1N=C(N3C2=NC(=C3)C4=CC=C(C=C4)F)O)CC5=CC=CC=C5
InChI=1S/C22H19FN4O/c23-17-8-6-16(7-9-17)20-14-27-21(24-20)18-13-26(11-10-19(18)25-22(27)28)12-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,25,28)
LANDKUVVCIAGOW-UHFFFAOYSA-N
CSID:9318368, http://www.chemspider.com/Chemical-Structure.9318368.html (accessed 04:57, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.38 (Adapted Stein & Brown method) Melting Pt (deg C): 266.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.04E-014 (Modified Grain method) Subcooled liquid VP: 3.1E-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): 6.063 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.55 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.720E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -13.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3179 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7320 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0379 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3836 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3423 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): 4.13E-009 Pa (3.1E-011 mm Hg) Log Koa (Koawin est ): 16.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 726 Octanol/air (Koa) model: 1.16E+004 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 = 216.6166 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.593 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.698E+005 Log Koc: 5.230 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 = 1.880 (BCF = 75.77) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.16E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.766E+011 hours (4.069E+010 days) Half-Life from Model Lake : 1.065E+013 hours (4.439E+011 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.00011 0.246 1000 Water 5.32 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.382 3.89e+004 0 Persistence Time: 7.11e+003 hr
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