Try beta.chemspider
N-{1-[4-(4-Chlorobenzyl)-1-piperazinyl]-2,3-dihydro-1H-inden-2-yl}benzenesulfonamide
c1ccc(cc1)S(=O)(=O)NC2Cc3ccccc3C2N4CCN(CC4)Cc5ccc(cc5)Cl
InChI=1S/C26H28ClN3O2S/c27-22-12-10-20(11-13-22)19-29-14-16-30(17-15-29)26-24-9-5-4-6-21(24)18-25(26)28-33(31,32)23-7-2-1-3-8-23/h1-13,25-26,28H,14-19H2
DGOIUSRBQKXVIF-UHFFFAOYSA-N
CSID:4016314, http://www.chemspider.com/Chemical-Structure.4016314.html (accessed 22:24, Jul 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.49 (Adapted Stein & Brown method) Melting Pt (deg C): 261.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.46E-013 (Modified Grain method) Subcooled liquid VP: 5.63E-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): 1.458 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.98689 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.351E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -13.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.239 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1079 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3649 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3473 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8084 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2749 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): 7.51E-009 Pa (5.63E-011 mm Hg) Log Koa (Koawin est ): 18.239 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 400 Octanol/air (Koa) model: 4.26E+005 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 = 223.7479 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 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 : 2.279E+007 Log Koc: 7.358 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 = 2.739 (BCF = 548.2) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 4.16E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.09E+012 hours (1.288E+011 days) Half-Life from Model Lake : 3.371E+013 hours (1.405E+012 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 1.88e-005 1.15 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.11 3.89e+004 0 Persistence Time: 8.54e+003 hr
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