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1-Ethyl-4-[(4-methoxy-1-naphthyl)sulfonyl]piperazine
CCN1CCN(CC1)S(=O)(=O)c2ccc(c3c2cccc3)OC
InChI=1S/C17H22N2O3S/c1-3-18-10-12-19(13-11-18)23(20,21)17-9-8-16(22-2)14-6-4-5-7-15(14)17/h4-9H,3,10-13H2,1-2H3
BDNMIVMPRSPUCT-UHFFFAOYSA-N
CSID:842030, http://www.chemspider.com/Chemical-Structure.842030.html (accessed 03:42, Apr 26, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.53 (Adapted Stein & Brown method) Melting Pt (deg C): 197.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-009 (Modified Grain method) Subcooled liquid VP: 1.7E-007 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): 726 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.17 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.552E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -9.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5150 Biowin2 (Non-Linear Model) : 0.1525 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1472 (months ) Biowin4 (Primary Survey Model) : 3.1543 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0060 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2465 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): 2.27E-005 Pa (1.7E-007 mm Hg) Log Koa (Koawin est ): 12.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.132 Octanol/air (Koa) model: 0.318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.827 Mackay model : 0.914 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.6826 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.87 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.226E+004 Log Koc: 4.348 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 = 1.133 (BCF = 13.58) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 4.53E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.364E+008 hours (9.848E+006 days) Half-Life from Model Lake : 2.578E+009 hours (1.074E+008 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.000214 1.93 1000 Water 16.3 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.112 1.3e+004 0 Persistence Time: 2.26e+003 hr
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