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N-(4-Butoxyphenyl)-3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanamide
CCCCOc1ccc(cc1)NC(=O)CCSc2nccn2C
InChI=1S/C17H23N3O2S/c1-3-4-12-22-15-7-5-14(6-8-15)19-16(21)9-13-23-17-18-10-11-20(17)2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,19,21)
MTRLWAINNBVFTF-UHFFFAOYSA-N
CSID:2133560, http://www.chemspider.com/Chemical-Structure.2133560.html (accessed 05:43, May 29, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.88 (Adapted Stein & Brown method) Melting Pt (deg C): 232.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-011 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 2.653 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.299E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.892 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0393 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6483 (weeks-months) Biowin4 (Primary Survey Model) : 3.9183 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3392 Biowin6 (MITI Non-Linear Model): 0.1208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4733 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): 3.13E-007 Pa (2.35E-009 mm Hg) Log Koa (Koawin est ): 15.892 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57 Octanol/air (Koa) model: 1.91E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.7547 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 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 : 2370 Log Koc: 3.375 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 = 2.427 (BCF = 267.1) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 3.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.97E+010 hours (1.237E+009 days) Half-Life from Model Lake : 3.24E+011 hours (1.35E+010 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.00015 1.06 1000 Water 10.9 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.95 8.1e+003 0 Persistence Time: 1.89e+003 hr
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