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1-(2,4-Dimethylphenyl)-4-{[4-(2-methyl-2-propanyl)phenyl]sulfonyl}piperazine
Cc1ccc(c(c1)C)N2CCN(CC2)S(=O)(=O)c3ccc(cc3)C(C)(C)C
InChI=1S/C22H30N2O2S/c1-17-6-11-21(18(2)16-17)23-12-14-24(15-13-23)27(25,26)20-9-7-19(8-10-20)22(3,4)5/h6-11,16H,12-15H2,1-5H3
HWSLNJBQEXNPCM-UHFFFAOYSA-N
CSID:1060031, http://www.chemspider.com/Chemical-Structure.1060031.html (accessed 17:26, May 4, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.94 (Adapted Stein & Brown method) Melting Pt (deg C): 209.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-010 (Modified Grain method) Subcooled liquid VP: 4.14E-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): 0.04395 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.300E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -6.749 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.519 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2837 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7283 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7115 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2345 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7033 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 12.519 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 0.811 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.5099 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.387E+005 Log Koc: 5.142 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 = 3.742 (BCF = 5516) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 4.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.64E+005 hours (1.1E+004 days) Half-Life from Model Lake : 2.88E+006 hours (1.2E+005 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 0.00561 1.05 1000 Water 2.01 4.32e+003 1000 Soil 52.9 8.64e+003 1000 Sediment 45.1 3.89e+004 0 Persistence Time: 8.32e+003 hr
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