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2-({2-[(3-Hydroxyphenyl)amino]-2-oxoethyl}sulfanyl)-3-methyl-1H-benzimidazol-3-ium
C[n+]1c2ccccc2[nH]c1SCC(=O)Nc3cccc(c3)O
InChI=1S/C16H15N3O2S/c1-19-14-8-3-2-7-13(14)18-16(19)22-10-15(21)17-11-5-4-6-12(20)9-11/h2-9H,10H2,1H3,(H2,17,20,21)/p+1
PGBZUNPJPJGRKO-UHFFFAOYSA-O
CSID:2883575, http://www.chemspider.com/Chemical-Structure.2883575.html (accessed 14:48, Jun 16, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.55 (Adapted Stein & Brown method) Melting Pt (deg C): 248.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.22E-014 (Modified Grain method) Subcooled liquid VP: 2.49E-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): 98.87 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 659.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.845E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -16.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.450 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9243 Biowin2 (Non-Linear Model) : 0.8965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5088 (weeks-months) Biowin4 (Primary Survey Model) : 3.6407 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0863 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4681 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): 3.32E-009 Pa (2.49E-011 mm Hg) Log Koa (Koawin est ): 18.450 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 904 Octanol/air (Koa) model: 6.92E+005 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 = 405.7399 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.980 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 5283 Log Koc: 3.723 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 = 1.117 (BCF = 13.1) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 1.99E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.208E+014 hours (2.17E+013 days) Half-Life from Model Lake : 5.682E+015 hours (2.367E+014 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 1.02e-006 0.633 1000 Water 17.6 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.113 8.1e+003 0 Persistence Time: 1.59e+003 hr
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