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N-(3-Methoxypropyl)-2-[2-methyl-4-(1-piperidinylsulfonyl)phenoxy]acetamide
Cc1cc(ccc1OCC(=O)NCCCOC)S(=O)(=O)N2CCCCC2
InChI=1S/C18H28N2O5S/c1-15-13-16(26(22,23)20-10-4-3-5-11-20)7-8-17(15)25-14-18(21)19-9-6-12-24-2/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,19,21)
JYSQSZWNKJAQSE-UHFFFAOYSA-N
CSID:4992780, http://www.chemspider.com/Chemical-Structure.4992780.html (accessed 13:37, Aug 1, 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) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.37 (Adapted Stein & Brown method) Melting Pt (deg C): 236.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.52E-012 (Modified Grain method) Subcooled liquid VP: 1.42E-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): 49.3 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 778.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.717E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -12.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6139 Biowin2 (Non-Linear Model) : 0.4100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1536 (months ) Biowin4 (Primary Survey Model) : 3.4973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2544 Biowin6 (MITI Non-Linear Model): 0.0529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0448 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): 1.89E-007 Pa (1.42E-009 mm Hg) Log Koa (Koawin est ): 14.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.8 Octanol/air (Koa) model: 146 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 = 57.7205 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.224 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1780 Log Koc: 3.250 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 = 1.003 (BCF = 10.07) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 6.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.719E+011 hours (7.161E+009 days) Half-Life from Model Lake : 1.875E+012 hours (7.812E+010 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 4.24e-005 4.45 1000 Water 19 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.0995 1.3e+004 0 Persistence Time: 2.1e+003 hr
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