4-Methoxy-N-{2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-3-methylbenzenesulfonamide
Cc1cc(ccc1OC)S(=O)(=O)NCC(c2cccnc2)N3CCN(CC3)c4ccccc4OC
InChI=1S/C26H32N4O4S/c1-20-17-22(10-11-25(20)33-2)35(31,32)28-19-24(21-7-6-12-27-18-21)30-15-13-29(14-16-30)23-8-4-5-9-26(23)34-3/h4-12,17-18,24,28H,13-16,19H2,1-3H3
DTVVAGVQZPJEHU-UHFFFAOYSA-N
CSID:2494030, http://www.chemspider.com/Chemical-Structure.2494030.html (accessed 20:25, Apr 19, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.33 (Adapted Stein & Brown method) Melting Pt (deg C): 269.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-014 (Modified Grain method) Subcooled liquid VP: 2.04E-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): 189.1 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 142.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.458E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -17.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2645 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1868 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6222 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3268 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3182 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): 2.72E-009 Pa (2.04E-011 mm Hg) Log Koa (Koawin est ): 20.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1E+003 Octanol/air (Koa) model: 9.08E+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 = 276.6917 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.833 Min 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 : 8.2E+005 Log Koc: 5.914 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 = 1.922 (BCF = 83.55) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.7E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.675E+015 hours (3.198E+014 days) Half-Life from Model Lake : 8.373E+016 hours (3.489E+015 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.55e-008 0.928 1000 Water 5.04 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.427 3.89e+004 0 Persistence Time: 7.44e+003 hr
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