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5-{[2-(1-Piperidinyl)ethyl]amino}-1-naphthalenesulfonyl chloride
c1cc2c(cccc2S(=O)(=O)Cl)c(c1)NCCN3CCCCC3
InChI=1S/C17H21ClN2O2S/c18-23(21,22)17-9-5-6-14-15(17)7-4-8-16(14)19-10-13-20-11-2-1-3-12-20/h4-9,19H,1-3,10-13H2
BLPKBYPNGCWEQB-UHFFFAOYSA-N
CSID:111947, http://www.chemspider.com/Chemical-Structure.111947.html (accessed 19:11, May 21, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.00 (Adapted Stein & Brown method) Melting Pt (deg C): 204.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.93E-010 (Modified Grain method) Subcooled liquid VP: 7.8E-008 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): 4.771 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1888.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.664E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -10.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.544 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1405 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0296 (months ) Biowin4 (Primary Survey Model) : 2.9422 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3334 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6373 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): 1.04E-005 Pa (7.8E-008 mm Hg) Log Koa (Koawin est ): 15.544 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.288 Octanol/air (Koa) model: 859 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 140.6226 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.913 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.272E+005 Log Koc: 5.105 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 = 3.000 (BCF = 1001) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 4.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.439E+009 hours (1.016E+008 days) Half-Life from Model Lake : 2.66E+010 hours (1.108E+009 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 3.03e-005 1.83 1000 Water 6.84 1.44e+003 1000 Soil 79.5 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 3.3e+003 hr
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