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1-({4-[(2-Methyl-1-piperidinyl)sulfonyl]phenyl}sulfonyl)-4-phenylpiperazine
CC1CCCCN1S(=O)(=O)c2ccc(cc2)S(=O)(=O)N3CCN(CC3)c4ccccc4
InChI=1S/C22H29N3O4S2/c1-19-7-5-6-14-25(19)31(28,29)22-12-10-21(11-13-22)30(26,27)24-17-15-23(16-18-24)20-8-3-2-4-9-20/h2-4,8-13,19H,5-7,14-18H2,1H3
PJSUJCOCIIMTHZ-UHFFFAOYSA-N
CSID:2443613, http://www.chemspider.com/Chemical-Structure.2443613.html (accessed 15:38, Jun 16, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.47 (Adapted Stein & Brown method) Melting Pt (deg C): 261.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-013 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 0.01243 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7941 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.674E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -10.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.153 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4497 Biowin2 (Non-Linear Model) : 0.0180 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9419 (months ) Biowin4 (Primary Survey Model) : 2.8957 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5073 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8797 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): 7.08E-009 Pa (5.31E-011 mm Hg) Log Koa (Koawin est ): 15.153 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 424 Octanol/air (Koa) model: 349 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 226.6621 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.566 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 : 1.477E+005 Log Koc: 5.169 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 = 2.854 (BCF = 714.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 7.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.758E+009 hours (7.326E+007 days) Half-Life from Model Lake : 1.918E+010 hours (7.992E+008 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.0206 1.13 1000 Water 10.2 1.44e+003 1000 Soil 76.4 2.88e+003 1000 Sediment 13.3 1.3e+004 0 Persistence Time: 2.11e+003 hr
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