Try beta.chemspider
(4-Phenyl-1-piperazinyl)[4-(1-pyrrolidinylsulfonyl)phenyl]methanone
c1ccc(cc1)N2CCN(CC2)C(=O)c3ccc(cc3)S(=O)(=O)N4CCCC4
InChI=1S/C21H25N3O3S/c25-21(23-16-14-22(15-17-23)19-6-2-1-3-7-19)18-8-10-20(11-9-18)28(26,27)24-12-4-5-13-24/h1-3,6-11H,4-5,12-17H2
VKZBJFDYYILWMK-UHFFFAOYSA-N
CSID:926577, http://www.chemspider.com/Chemical-Structure.926577.html (accessed 23:25, Jun 3, 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) = 2.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.06 (Adapted Stein & Brown method) Melting Pt (deg C): 238.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.36E-012 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 29.22 log Kow used: 2.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.643E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.37 (KowWin est) Log Kaw used: -13.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6903 Biowin2 (Non-Linear Model) : 0.4021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0293 (months ) Biowin4 (Primary Survey Model) : 3.1937 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2028 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4074 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 15.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 661 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.2074 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.616 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.614E+004 Log Koc: 4.208 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 = 1.124 (BCF = 13.32) log Kow used: 2.37 (estimated) Volatilization from Water: Henry LC: 2.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.494E+011 hours (2.289E+010 days) Half-Life from Model Lake : 5.994E+012 hours (2.497E+011 days) Removal In Wastewater Treatment: Total removal: 2.78 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.68 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 1.68e-005 1.23 1000 Water 16.4 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 0.111 1.3e+004 0 Persistence Time: 2.25e+003 hr
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