1,1'-[3-(2-Naphthylsulfonyl)-1,2-propanediyl]dipiperidine
c1ccc2cc(ccc2c1)S(=O)(=O)CC(CN3CCCCC3)N4CCCCC4
InChI=1S/C23H32N2O2S/c26-28(27,23-12-11-20-9-3-4-10-21(20)17-23)19-22(25-15-7-2-8-16-25)18-24-13-5-1-6-14-24/h3-4,9-12,17,22H,1-2,5-8,13-16,18-19H2
GJUQNXFCNZTWKL-UHFFFAOYSA-N
CSID:2230295, http://www.chemspider.com/Chemical-Structure.2230295.html (accessed 10:38, Apr 20, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.63 (Adapted Stein & Brown method) Melting Pt (deg C): 225.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-011 (Modified Grain method) Subcooled liquid VP: 5.45E-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): 18.24 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.45 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.115E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -11.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1463 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8043 (months ) Biowin4 (Primary Survey Model) : 2.6938 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3463 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2956 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): 7.27E-007 Pa (5.45E-009 mm Hg) Log Koa (Koawin est ): 15.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13 Octanol/air (Koa) model: 644 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 234.7730 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.547 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.329E+006 Log Koc: 6.124 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 = 2.212 (BCF = 162.8) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 5.62E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.085E+010 hours (8.688E+008 days) Half-Life from Model Lake : 2.275E+011 hours (9.478E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 6.46e-005 1.09 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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