- Charge
2-[(Methoxycarbonyl)amino]-5-(phenylsulfanyl)-1H-3,1-benzimidazol-3-ium
COC(=NC1=Nc2ccc(cc2[NH2+]1)Sc3ccccc3)O
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/p+1
HDDSHPAODJUKPD-UHFFFAOYSA-O
CSID:21239883, http://www.chemspider.com/Chemical-Structure.21239883.html (accessed 10:45, 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) = 1.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.93 (Adapted Stein & Brown method) Melting Pt (deg C): 235.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.52E-014 (Modified Grain method) Subcooled liquid VP: 4.69E-012 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): 688.6 log Kow used: 1.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.441E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.47 (KowWin est) Log Kaw used: -14.072 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.542 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7331 Biowin2 (Non-Linear Model) : 0.6358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5597 (weeks-months) Biowin4 (Primary Survey Model) : 3.4207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1123 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2113 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): 6.25E-010 Pa (4.69E-012 mm Hg) Log Koa (Koawin est ): 15.542 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.8E+003 Octanol/air (Koa) model: 855 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 = 73.0685 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.757 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 : 209.1 Log Koc: 2.320 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 = 0.432 (BCF = 2.701) log Kow used: 1.47 (estimated) Volatilization from Water: Henry LC: 2.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.894E+012 hours (2.039E+011 days) Half-Life from Model Lake : 5.339E+013 hours (2.224E+012 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000705 3.51 1000 Water 33.5 900 1000 Soil 66.4 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.18e+003 hr
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