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N-[3-(1H-Imidazol-1-yl)propyl]-5-isopropyl-2-methoxybenzenesulfonamide
CC(C)c1ccc(c(c1)S(=O)(=O)NCCCn2ccnc2)OC
InChI=1S/C16H23N3O3S/c1-13(2)14-5-6-15(22-3)16(11-14)23(20,21)18-7-4-9-19-10-8-17-12-19/h5-6,8,10-13,18H,4,7,9H2,1-3H3
YNNVZLPMKZNXIH-UHFFFAOYSA-N
CSID:2260533, http://www.chemspider.com/Chemical-Structure.2260533.html (accessed 00:38, Jul 7, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.69 (Adapted Stein & Brown method) Melting Pt (deg C): 211.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-010 (Modified Grain method) Subcooled liquid VP: 3.14E-008 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): 15.69 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.254E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -8.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.209 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7735 Biowin2 (Non-Linear Model) : 0.7393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3205 (weeks-months) Biowin4 (Primary Survey Model) : 3.3695 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0925 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1994 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): 4.19E-006 Pa (3.14E-008 mm Hg) Log Koa (Koawin est ): 11.209 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.717 Octanol/air (Koa) model: 0.0397 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.761 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.8825 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.217 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6402 Log Koc: 3.806 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 = 1.709 (BCF = 51.18) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.04E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.272E+006 hours (2.197E+005 days) Half-Life from Model Lake : 5.751E+007 hours (2.396E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.044 4.44 1000 Water 13.9 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.425 8.1e+003 0 Persistence Time: 1.54e+003 hr
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