Try beta.chemspider
1,4-Bis[(2,3,5,6-tetramethylphenyl)sulfonyl]piperazine
Cc1cc(c(c(c1C)S(=O)(=O)N2CCN(CC2)S(=O)(=O)c3c(c(cc(c3C)C)C)C)C)C
InChI=1S/C24H34N2O4S2/c1-15-13-16(2)20(6)23(19(15)5)31(27,28)25-9-11-26(12-10-25)32(29,30)24-21(7)17(3)14-18(4)22(24)8/h13-14H,9-12H2,1-8H3
AAEYFGGLAFRRCL-UHFFFAOYSA-N
CSID:1258941, http://www.chemspider.com/Chemical-Structure.1258941.html (accessed 00:12, Jul 6, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 609.92 (Adapted Stein & Brown method) Melting Pt (deg C): 263.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.78E-014 (Modified Grain method) Subcooled liquid VP: 4.06E-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): 0.007092 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.685E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -8.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9570 Biowin2 (Non-Linear Model) : 0.6960 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5426 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6089 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2849 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8090 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): 5.41E-009 Pa (4.06E-011 mm Hg) Log Koa (Koawin est ): 14.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 554 Octanol/air (Koa) model: 86.9 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 = 52.3628 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.451 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 : 1.4E+006 Log Koc: 6.146 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 = 3.935 (BCF = 8609) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 7.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+007 hours (7.372E+005 days) Half-Life from Model Lake : 1.93E+008 hours (8.042E+006 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.0191 4.9 1000 Water 1.48 4.32e+003 1000 Soil 50 8.64e+003 1000 Sediment 48.5 3.89e+004 0 Persistence Time: 9.56e+003 hr
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