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Methyl 4-({[(5-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl}amino)benzoate
COc1ccc2c(c1)nc([nH]2)SCC(=O)Nc3ccc(cc3)C(=O)OC
InChI=1S/C18H17N3O4S/c1-24-13-7-8-14-15(9-13)21-18(20-14)26-10-16(22)19-12-5-3-11(4-6-12)17(23)25-2/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)
RHHPKFJJSZUSNN-UHFFFAOYSA-N
CSID:1106244, http://www.chemspider.com/Chemical-Structure.1106244.html (accessed 00:31, May 4, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.54 (Adapted Stein & Brown method) Melting Pt (deg C): 279.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.15E-015 (Modified Grain method) Subcooled liquid VP: 5.3E-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): 13.74 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.899E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -16.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.816 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0870 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4063 (weeks-months) Biowin4 (Primary Survey Model) : 3.8234 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3805 Biowin6 (MITI Non-Linear Model): 0.0969 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1831 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): 7.07E-010 Pa (5.3E-012 mm Hg) Log Koa (Koawin est ): 19.816 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E+003 Octanol/air (Koa) model: 1.61E+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 = 210.5002 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 644.7 Log Koc: 2.809 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 = 1.576 (BCF = 37.65) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 3.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.309E+015 hours (1.379E+014 days) Half-Life from Model Lake : 3.61E+016 hours (1.504E+015 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 8.79e-007 1.22 1000 Water 13 900 1000 Soil 86.7 1.8e+003 1000 Sediment 0.271 8.1e+003 0 Persistence Time: 1.77e+003 hr
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