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2-Chloro-N-(4-fluorophenyl)-5-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}benzenesulfonamide
c1ccnc(c1)N2CCN(CC2)C(=O)c3ccc(c(c3)S(=O)(=O)Nc4ccc(cc4)F)Cl
InChI=1S/C22H20ClFN4O3S/c23-19-9-4-16(15-20(19)32(30,31)26-18-7-5-17(24)6-8-18)22(29)28-13-11-27(12-14-28)21-3-1-2-10-25-21/h1-10,15,26H,11-14H2
IUXWGDLQTIWFFR-UHFFFAOYSA-N
CSID:3145346, http://www.chemspider.com/Chemical-Structure.3145346.html (accessed 09:12, May 8, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.93 (Adapted Stein & Brown method) Melting Pt (deg C): 266.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.77E-014 (Modified Grain method) Subcooled liquid VP: 3E-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): 1.337 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3786 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.164E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -16.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6207 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0129 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9093 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4996 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0976 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): 4E-009 Pa (3E-011 mm Hg) Log Koa (Koawin est ): 20.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 750 Octanol/air (Koa) model: 4.05E+007 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 = 88.2642 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 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 : 2.52E+005 Log Koc: 5.401 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 = 1.905 (BCF = 80.31) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.56E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.584E+015 hours (1.493E+014 days) Half-Life from Model Lake : 3.91E+016 hours (1.629E+015 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 3.59e-008 2.91 1000 Water 5.12 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.399 3.89e+004 0 Persistence Time: 7.39e+003 hr
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