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2-(1H-Benzimidazol-2-ylsulfanyl)-N-(3-hydroxyphenyl)acetamide
c1ccc2c(c1)[nH]c(n2)SCC(=O)Nc3cccc(c3)O
InChI=1S/C15H13N3O2S/c19-11-5-3-4-10(8-11)16-14(20)9-21-15-17-12-6-1-2-7-13(12)18-15/h1-8,19H,9H2,(H,16,20)(H,17,18)
ICESOAIKHIPWME-UHFFFAOYSA-N
CSID:518363, http://www.chemspider.com/Chemical-Structure.518363.html (accessed 12:27, Apr 24, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.34 (Adapted Stein & Brown method) Melting Pt (deg C): 261.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method) Subcooled liquid VP: 4.09E-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): 350.5 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1320.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.32E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.180E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -17.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9310 Biowin2 (Non-Linear Model) : 0.9136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5398 (weeks-months) Biowin4 (Primary Survey Model) : 3.6610 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1276 Biowin6 (MITI Non-Linear Model): 0.0339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3885 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): 5.45E-010 Pa (4.09E-012 mm Hg) Log Koa (Koawin est ): 19.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.5E+003 Octanol/air (Koa) model: 4.16E+006 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 = 405.6039 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.987 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 : 3130 Log Koc: 3.496 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 = 0.696 (BCF = 4.965) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 9.32E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+016 hours (4.529E+014 days) Half-Life from Model Lake : 1.186E+017 hours (4.94E+015 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 3.74e-007 0.633 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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