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1-(5-Chloro-2-thienyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethanone
COc1ccc2c(c1)[nH]c(n2)SCC(=O)c3ccc(s3)Cl
InChI=1S/C14H11ClN2O2S2/c1-19-8-2-3-9-10(6-8)17-14(16-9)20-7-11(18)12-4-5-13(15)21-12/h2-6H,7H2,1H3,(H,16,17)
YQROCFDCPQYVCZ-UHFFFAOYSA-N
CSID:1566371, http://www.chemspider.com/Chemical-Structure.1566371.html (accessed 06:20, Jul 15, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.01 (Adapted Stein & Brown method) Melting Pt (deg C): 233.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-011 (Modified Grain method) Subcooled liquid VP: 1.96E-009 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): 4.418 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.673 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.120E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -11.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.618 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5426 Biowin2 (Non-Linear Model) : 0.1168 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1632 (months ) Biowin4 (Primary Survey Model) : 3.2485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1142 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3108 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): 2.61E-007 Pa (1.96E-009 mm Hg) Log Koa (Koawin est ): 15.618 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 1.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 212.4048 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1465 Log Koc: 3.166 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 = 1.358 (BCF = 22.8) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 3.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.179E+010 hours (1.325E+009 days) Half-Life from Model Lake : 3.468E+011 hours (1.445E+010 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.000112 1.21 1000 Water 8.81 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.46 1.3e+004 0 Persistence Time: 2.87e+003 hr
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