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Ethyl {[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl}carbamate
CCOc1ccc2c(c1)[nH]c(n2)SCC(=O)NC(=O)OCC
InChI=1S/C14H17N3O4S/c1-3-20-9-5-6-10-11(7-9)16-13(15-10)22-8-12(18)17-14(19)21-4-2/h5-7H,3-4,8H2,1-2H3,(H,15,16)(H,17,18,19)
FBXMCYKFOJUCNQ-UHFFFAOYSA-N
CSID:1959727, http://www.chemspider.com/Chemical-Structure.1959727.html (accessed 03:05, Jul 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.29 (Adapted Stein & Brown method) Melting Pt (deg C): 261.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.48E-013 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 162.1 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 94.874 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.08E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.885E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -12.900 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.940 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7255 Biowin2 (Non-Linear Model) : 0.6604 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4264 (weeks-months) Biowin4 (Primary Survey Model) : 3.4583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1191 Biowin6 (MITI Non-Linear Model): 0.0219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6466 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): 7.6E-009 Pa (5.7E-011 mm Hg) Log Koa (Koawin est ): 14.940 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 395 Octanol/air (Koa) model: 214 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 = 218.9878 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.586 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 : 668.1 Log Koc: 2.825 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.173E-002 L/mol-sec Kb Half-Life at pH 8: 111.836 days Kb Half-Life at pH 7: 3.062 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.870 (BCF = 7.422) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 3.08E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.418E+011 hours (1.424E+010 days) Half-Life from Model Lake : 3.729E+012 hours (1.554E+011 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.000805 1.17 1000 Water 22.4 900 1000 Soil 77.5 1.8e+003 1000 Sediment 0.0907 8.1e+003 0 Persistence Time: 1.43e+003 hr
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