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1-[3-Cyano-3-(1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-2-oxopropyl]-4-(4-hydroxyphenyl)piperazin-1-ium
N#C/C(=C2/N(c1ccccc1N2C)C)C(=O)C[NH+]4CCN(c3ccc(O)cc3)CC4
InChI=1S/C23H25N5O2/c1-25-20-5-3-4-6-21(20)26(2)23(25)19(15-24)22(30)16-27-11-13-28(14-12-27)17-7-9-18(29)10-8-17/h3-10,29H,11-14,16H2,1-2H3/p+1
FUKWKCVJTUPYFM-UHFFFAOYSA-O
CSID:6733553, http://www.chemspider.com/Chemical-Structure.6733553.html (accessed 03:36, Jun 12, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.85 (Adapted Stein & Brown method) Melting Pt (deg C): 244.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-013 (Modified Grain method) Subcooled liquid VP: 4.38E-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): 5.302 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 781.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.812E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -16.849 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1641 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2398 (recalcitrant) Biowin4 (Primary Survey Model) : 2.0659 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3791 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -5.1512 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): 5.84E-009 Pa (4.38E-011 mm Hg) Log Koa (Koawin est ): 20.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 514 Octanol/air (Koa) model: 2.08E+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 = 231.0108 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! 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 : 2.906E+004 Log Koc: 4.463 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 = 2.440 (BCF = 275.7) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 3.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.399E+015 hours (1.416E+014 days) Half-Life from Model Lake : 3.708E+016 hours (1.545E+015 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.92e-008 1.11 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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