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- Double-bond stereo
(3Z)-4-Amino-5-fluoro-3-[5-(4-methyl-1-piperazinyl)-1,3-dihydro-2H-benzimidazol-2-ylidene]-2(3H)-quinolinone
CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C(=NC4=O)C=CC=C5F)N)/N3
InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3/b20-18-
KCOYQXZDFIIGCY-ZZEZOPTASA-N
CSID:8062481, http://www.chemspider.com/Chemical-Structure.8062481.html (accessed 07:06, Apr 24, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.49 (Adapted Stein & Brown method) Melting Pt (deg C): 251.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-013 (Modified Grain method) Subcooled liquid VP: 2.11E-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): 149.9 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2191.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.90E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.515E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -17.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.081 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1635 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5769 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5321 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7672 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7585 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): 2.81E-008 Pa (2.11E-010 mm Hg) Log Koa (Koawin est ): 19.081 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 107 Octanol/air (Koa) model: 2.96E+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 = 416.6669 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.483 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.674000 E-17 cm3/molecule-sec Half-Life = 1.700 Days (at 7E11 mol/cm3) Half-Life = 40.807 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 : 2E+006 Log Koc: 6.301 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 = 0.524 (BCF = 3.339) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 7.9E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.468E+016 hours (6.117E+014 days) Half-Life from Model Lake : 1.602E+017 hours (6.673E+015 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.53e-009 0.607 1000 Water 35 4.32e+003 1000 Soil 64.9 8.64e+003 1000 Sediment 0.0967 3.89e+004 0 Persistence Time: 2.18e+003 hr
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