Try beta.chemspider
3-[(4-Benzyl-1-piperidinyl)sulfonyl]-4-chlorobenzoic acid
c1ccc(cc1)CC2CCN(CC2)S(=O)(=O)c3cc(ccc3Cl)C(=O)O
InChI=1S/C19H20ClNO4S/c20-17-7-6-16(19(22)23)13-18(17)26(24,25)21-10-8-15(9-11-21)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2,(H,22,23)
CPMOTDIYUBEEAI-UHFFFAOYSA-N
CSID:1796591, http://www.chemspider.com/Chemical-Structure.1796591.html (accessed 21:31, Apr 30, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.33 (Adapted Stein & Brown method) Melting Pt (deg C): 232.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.34E-011 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.1596 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.08749 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.36E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.351E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -9.862 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7372 Biowin2 (Non-Linear Model) : 0.5495 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1572 (months ) Biowin4 (Primary Survey Model) : 3.0582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0249 Biowin6 (MITI Non-Linear Model): 0.0069 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4083 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): 3.05E-007 Pa (2.29E-009 mm Hg) Log Koa (Koawin est ): 14.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4267 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.013E+004 Log Koc: 4.304 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 = 0.750 (BCF = 5.623) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 3.36E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.458E+008 hours (1.441E+007 days) Half-Life from Model Lake : 3.773E+009 hours (1.572E+008 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.00712 7.46 1000 Water 6.05 1.44e+003 1000 Soil 72.9 2.88e+003 1000 Sediment 21 1.3e+004 0 Persistence Time: 3.47e+003 hr
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