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1-{4-[(4-Ethoxyphenyl)sulfonyl]-1-piperazinyl}-3-(3-nitrophenoxy)-2-propanol
CCOc1ccc(cc1)S(=O)(=O)N2CCN(CC2)CC(COc3cccc(c3)[N+](=O)[O-])O
InChI=1S/C21H27N3O7S/c1-2-30-19-6-8-21(9-7-19)32(28,29)23-12-10-22(11-13-23)15-18(25)16-31-20-5-3-4-17(14-20)24(26)27/h3-9,14,18,25H,2,10-13,15-16H2,1H3
IUFSXUHCBYGAFM-UHFFFAOYSA-N
CSID:11724817, http://www.chemspider.com/Chemical-Structure.11724817.html (accessed 17:04, May 21, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.44 (Adapted Stein & Brown method) Melting Pt (deg C): 261.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-016 (Modified Grain method) Subcooled liquid VP: 9.9E-014 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): 171.8 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 159.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.11E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.021E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -17.680 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4382 Biowin2 (Non-Linear Model) : 0.0619 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7898 (months ) Biowin4 (Primary Survey Model) : 3.0634 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1510 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3750 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): 1.32E-011 Pa (9.9E-014 mm Hg) Log Koa (Koawin est ): 19.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+005 Octanol/air (Koa) model: 6.03E+006 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 = 149.4904 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.859 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 : 6239 Log Koc: 3.795 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 = -0.035 (BCF = 0.9216) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 5.11E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.472E+016 hours (1.03E+015 days) Half-Life from Model Lake : 2.697E+017 hours (1.124E+016 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 6.88e-006 1.72 1000 Water 29.8 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.64e+003 hr
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