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2-{4-[(4-Propoxy-1-naphthyl)sulfonyl]-1-piperazinyl}ethanol
CCCOc1ccc(c2c1cccc2)S(=O)(=O)N3CCN(CC3)CCO
InChI=1S/C19H26N2O4S/c1-2-15-25-18-7-8-19(17-6-4-3-5-16(17)18)26(23,24)21-11-9-20(10-12-21)13-14-22/h3-8,22H,2,9-15H2,1H3
FVVCKJYOBZLSAX-UHFFFAOYSA-N
CSID:17135984, http://www.chemspider.com/Chemical-Structure.17135984.html (accessed 17:39, May 16, 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) = 1.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.19 (Adapted Stein & Brown method) Melting Pt (deg C): 229.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-014 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 1014 log Kow used: 1.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 586.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.892E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.90 (KowWin est) Log Kaw used: -13.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.823 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6527 Biowin2 (Non-Linear Model) : 0.2275 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2098 (months ) Biowin4 (Primary Survey Model) : 3.2202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1840 Biowin6 (MITI Non-Linear Model): 0.0290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9562 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): 2.07E-009 Pa (1.55E-011 mm Hg) Log Koa (Koawin est ): 15.823 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+003 Octanol/air (Koa) model: 1.63E+003 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 = 148.2885 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 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 : 4225 Log Koc: 3.626 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 = 0.111 (BCF = 1.292) log Kow used: 1.90 (estimated) Volatilization from Water: Henry LC: 2.92E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.901E+012 hours (1.625E+011 days) Half-Life from Model Lake : 4.255E+013 hours (1.773E+012 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.07 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 0.000191 1.73 1000 Water 25.4 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 0.0896 1.3e+004 0 Persistence Time: 1.8e+003 hr
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