- Charge
- 1 of 1 defined stereocentres
1-(2-{3-[(2S)-3-(2,4-Dichlorophenoxy)-2-hydroxypropyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}ethyl)piperidinium
Clc4ccc(OC[C@@H](O)C[n+]1c3ccccc3n(c1N)CCN2CCCCC2)c(Cl)c4
InChI=1S/C23H28Cl2N4O2/c24-17-8-9-22(19(25)14-17)31-16-18(30)15-29-21-7-3-2-6-20(21)28(23(29)26)13-12-27-10-4-1-5-11-27/h2-3,6-9,14,18,26,30H,1,4-5,10-13,15-16H2/p+1/t18-/m0/s1
QMRFKZWWZBZQKJ-SFHVURJKSA-O
CSID:5352679, http://www.chemspider.com/Chemical-Structure.5352679.html (accessed 11:43, Mar 28, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.19 (Adapted Stein & Brown method) Melting Pt (deg C): 278.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-017 (Modified Grain method) Subcooled liquid VP: 7.82E-015 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): 0.6649 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.13E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.155E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -15.601 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0137 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4740 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6587 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2372 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3403 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): 1.04E-012 Pa (7.82E-015 mm Hg) Log Koa (Koawin est ): 20.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.88E+006 Octanol/air (Koa) model: 9.79E+007 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 = 323.8424 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.780 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 1.295E+005 Log Koc: 5.112 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 = 2.503 (BCF = 318.6) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 6.13E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.056E+014 hours (8.567E+012 days) Half-Life from Model Lake : 2.243E+015 hours (9.346E+013 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00151 0.793 1000 Water 3.25 4.32e+003 1000 Soil 81 8.64e+003 1000 Sediment 15.8 3.89e+004 0 Persistence Time: 8.2e+003 hr
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