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1-[3-Cyano-3-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2-oxopropyl]-4-(2-ethoxyphenyl)piperazin-1-ium
N#C/C(=C2/Nc1ccccc1N2)C(=O)C[NH+]4CCN(c3c(OCC)cccc3)CC4
InChI=1S/C23H25N5O2/c1-2-30-22-10-6-5-9-20(22)28-13-11-27(12-14-28)16-21(29)17(15-24)23-25-18-7-3-4-8-19(18)26-23/h3-10,25-26H,2,11-14,16H2,1H3/p+1
IFBMQURHOWOEJW-UHFFFAOYSA-O
CSID:7010881, http://www.chemspider.com/Chemical-Structure.7010881.html (accessed 06:25, Jun 6, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.57 (Adapted Stein & Brown method) Melting Pt (deg C): 249.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.03E-013 (Modified Grain method) Subcooled liquid VP: 2.51E-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): 2.89 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 247.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.23E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.659E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -16.594 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1232 Biowin2 (Non-Linear Model) : 0.0105 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3650 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4625 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3448 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3542 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): 3.35E-008 Pa (2.51E-010 mm Hg) Log Koa (Koawin est ): 20.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.6 Octanol/air (Koa) model: 2.37E+008 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 = 323.7851 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.785 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) 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 : 1.496E+004 Log Koc: 4.175 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 = 2.678 (BCF = 476.5) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 6.23E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.888E+015 hours (7.866E+013 days) Half-Life from Model Lake : 2.059E+016 hours (8.581E+014 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 5.99e-009 0.793 1000 Water 3.68 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 4.29 3.89e+004 0 Persistence Time: 8.46e+003 hr
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