Try beta.chemspider
4-Methoxy-N,2,6-trimethyl-N-{2-[2-(1'-methyl-4,4'-bipiperidin-1-yl)-2-oxoethoxy]ethyl}benzenesulfonamide
CC1=CC(=CC(=C1S(=O)(=O)N(C)CCOCC(=O)N2CCC(CC2)C3CCN(CC3)C)C)OC
InChI=1S/C25H41N3O5S/c1-19-16-23(32-5)17-20(2)25(19)34(30,31)27(4)14-15-33-18-24(29)28-12-8-22(9-13-28)21-6-10-26(3)11-7-21/h16-17,21-22H,6-15,18H2,1-5H3
UIAJWJKEMBCSHS-UHFFFAOYSA-N
CSID:9663629, http://www.chemspider.com/Chemical-Structure.9663629.html (accessed 08:59, May 14, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.10 (Adapted Stein & Brown method) Melting Pt (deg C): 260.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-013 (Modified Grain method) Subcooled liquid VP: 6.12E-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): 0.971 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.081E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -15.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4103 Biowin2 (Non-Linear Model) : 0.0269 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5783 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0925 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8622 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): 8.16E-009 Pa (6.12E-011 mm Hg) Log Koa (Koawin est ): 18.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 368 Octanol/air (Koa) model: 1.78E+006 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 = 201.3073 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 5.14E+004 Log Koc: 4.711 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 = 1.911 (BCF = 81.4) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 8.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.576E+014 hours (6.567E+012 days) Half-Life from Model Lake : 1.719E+015 hours (7.165E+013 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 3.97e-007 1.28 1000 Water 5.1 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.408 3.89e+004 0 Persistence Time: 7.4e+003 hr
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