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1-[(4-Chlorophenyl)sulfonyl]-4-(diphenylmethyl)piperazine
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)S(=O)(=O)c4ccc(cc4)Cl
InChI=1S/C23H23ClN2O2S/c24-21-11-13-22(14-12-21)29(27,28)26-17-15-25(16-18-26)23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,23H,15-18H2
ZANCIPHJHVIELA-UHFFFAOYSA-N
CSID:916683, http://www.chemspider.com/Chemical-Structure.916683.html (accessed 01:06, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.38 (Adapted Stein & Brown method) Melting Pt (deg C): 232.40 (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): 2.408 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.126E-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: -9.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4128 Biowin2 (Non-Linear Model) : 0.0243 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8383 (months ) Biowin4 (Primary Survey Model) : 2.7882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4525 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9877 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 ): 14.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83 Octanol/air (Koa) model: 87.9 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 = 136.3232 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.942 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 : 3.758E+006 Log Koc: 6.575 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 = 2.856 (BCF = 718.6) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.85E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.245E+008 hours (1.769E+007 days) Half-Life from Model Lake : 4.631E+009 hours (1.929E+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 0.00625 1.88 1000 Water 7.91 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 10.3 1.3e+004 0 Persistence Time: 2.9e+003 hr
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