Try beta.chemspider
1,1'-[Methylenebis(4,1-phenylenesulfonyl)]bis(4-methylpiperidine)
CC1CCN(CC1)S(=O)(=O)c2ccc(cc2)Cc3ccc(cc3)S(=O)(=O)N4CCC(CC4)C
InChI=1S/C25H34N2O4S2/c1-20-11-15-26(16-12-20)32(28,29)24-7-3-22(4-8-24)19-23-5-9-25(10-6-23)33(30,31)27-17-13-21(2)14-18-27/h3-10,20-21H,11-19H2,1-2H3
NQKUCPIQMUNOAI-UHFFFAOYSA-N
CSID:13132024, http://www.chemspider.com/Chemical-Structure.13132024.html (accessed 16:06, Jul 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) = 5.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.35 (Adapted Stein & Brown method) Melting Pt (deg C): 270.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.63E-014 (Modified Grain method) Subcooled liquid VP: 1.8E-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): 0.01156 log Kow used: 5.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0054697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.027E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.68 (KowWin est) Log Kaw used: -8.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5686 Biowin2 (Non-Linear Model) : 0.0329 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0400 (months ) Biowin4 (Primary Survey Model) : 3.0713 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5541 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0895 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): 2.4E-009 Pa (1.8E-011 mm Hg) Log Koa (Koawin est ): 13.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E+003 Octanol/air (Koa) model: 22.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.5986 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.228 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 : 4.488E+006 Log Koc: 6.652 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 = 3.675 (BCF = 4727) log Kow used: 5.68 (estimated) Volatilization from Water: Henry LC: 1.28E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+007 hours (4.222E+005 days) Half-Life from Model Lake : 1.105E+008 hours (4.606E+006 days) Removal In Wastewater Treatment: Total removal: 90.17 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.41 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 0.0496 4.46 1000 Water 4.18 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 49.9 1.3e+004 0 Persistence Time: 3.43e+003 hr
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