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N-(2-Ethyl-6-methylphenyl)-N-(1-methoxy-2-propanyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CCc1cccc(c1N(C(C)COC)C(=O)CSc2[nH]c3cc(ccc3n2)C)C
InChI=1S/C23H29N3O2S/c1-6-18-9-7-8-16(3)22(18)26(17(4)13-28-5)21(27)14-29-23-24-19-11-10-15(2)12-20(19)25-23/h7-12,17H,6,13-14H2,1-5H3,(H,24,25)
GSYKRHBKHPBDPE-UHFFFAOYSA-N
CSID:2891606, http://www.chemspider.com/Chemical-Structure.2891606.html (accessed 13:24, Apr 23, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.87 (Adapted Stein & Brown method) Melting Pt (deg C): 272.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-014 (Modified Grain method) Subcooled liquid VP: 1.37E-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): 0.2291 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.88357 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.75E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.146E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -13.559 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.309 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5784 Biowin2 (Non-Linear Model) : 0.1368 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0022 (months ) Biowin4 (Primary Survey Model) : 3.2440 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2582 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7795 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): 1.83E-009 Pa (1.37E-011 mm Hg) Log Koa (Koawin est ): 18.309 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+003 Octanol/air (Koa) model: 5E+005 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 = 189.3729 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 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 : 1.24E+004 Log Koc: 4.093 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 = 2.955 (BCF = 902.4) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 6.75E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.76E+012 hours (7.332E+010 days) Half-Life from Model Lake : 1.92E+013 hours (7.999E+011 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000347 1.36 1000 Water 7.06 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 12.4 1.3e+004 0 Persistence Time: 3.23e+003 hr
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