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4-(Methylsulfonyl)-N-[4-(methylsulfonyl)butyl]-1-butanamine
CS(=O)(=O)CCCCNCCCCS(=O)(=O)C
InChI=1S/C10H23NO4S2/c1-16(12,13)9-5-3-7-11-8-4-6-10-17(2,14)15/h11H,3-10H2,1-2H3
BKFVADDCKYFQHJ-UHFFFAOYSA-N
CSID:165998, http://www.chemspider.com/Chemical-Structure.165998.html (accessed 06:09, Jun 6, 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) = 0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.48 (Adapted Stein & Brown method) Melting Pt (deg C): 154.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.09E-007 (Modified Grain method) Subcooled liquid VP: 6.47E-006 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): 3.637e+004 log Kow used: 0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6636e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.191E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.73 (KowWin est) Log Kaw used: -10.573 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7655 Biowin2 (Non-Linear Model) : 0.5164 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5929 (weeks-months) Biowin4 (Primary Survey Model) : 3.4792 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2925 Biowin6 (MITI Non-Linear Model): 0.0742 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0621 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): 0.000863 Pa (6.47E-006 mm Hg) Log Koa (Koawin est ): 11.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00348 Octanol/air (Koa) model: 0.0493 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.112 Mackay model : 0.218 Octanol/air (Koa) model: 0.798 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.0634 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.8 Log Koc: 2.484 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 = 0.500 (BCF = 3.162) log Kow used: 0.73 (estimated) Volatilization from Water: Henry LC: 6.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+009 hours (6.302E+007 days) Half-Life from Model Lake : 1.65E+010 hours (6.875E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 1.01e-005 2.33 1000 Water 43.1 900 1000 Soil 56.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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