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2-[(2-{[4-(Methoxycarbonyl)phenyl]amino}-2-oxoethyl)sulfanyl]-3-methyl-1H-benzimidazol-3-ium
C[n+]1c2ccccc2[nH]c1SCC(=O)Nc3ccc(cc3)C(=O)OC
InChI=1S/C18H17N3O3S/c1-21-15-6-4-3-5-14(15)20-18(21)25-11-16(22)19-13-9-7-12(8-10-13)17(23)24-2/h3-10H,11H2,1-2H3,(H,19,22,23)/p+1
VGUUTLQZBGQWIM-UHFFFAOYSA-O
CSID:3486507, http://www.chemspider.com/Chemical-Structure.3486507.html (accessed 19:47, Jun 5, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.09 (Adapted Stein & Brown method) Melting Pt (deg C): 255.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.62E-013 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 6.871 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.412 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.464E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -14.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9627 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4998 (weeks-months) Biowin4 (Primary Survey Model) : 3.7694 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2411 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4565 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): 1.59E-008 Pa (1.19E-010 mm Hg) Log Koa (Koawin est ): 17.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 189 Octanol/air (Koa) model: 1.29E+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 = 209.8066 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 Hrs 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 : 1529 Log Koc: 3.184 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.935 (BCF = 86.07) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.23E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.974E+012 hours (3.739E+011 days) Half-Life from Model Lake : 9.79E+013 hours (4.079E+012 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 1.19e-005 1.22 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.704 8.1e+003 0 Persistence Time: 1.83e+003 hr
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