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1-{[4-(2-Chlorophenoxy)phenyl]sulfonyl}-4-ethylpiperazine
CCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)Oc3ccccc3Cl
InChI=1S/C18H21ClN2O3S/c1-2-20-11-13-21(14-12-20)25(22,23)16-9-7-15(8-10-16)24-18-6-4-3-5-17(18)19/h3-10H,2,11-14H2,1H3
VTXZSOLDFFNQET-UHFFFAOYSA-N
CSID:1284772, http://www.chemspider.com/Chemical-Structure.1284772.html (accessed 21:02, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.87 (Adapted Stein & Brown method) Melting Pt (deg C): 207.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.11E-010 (Modified Grain method) Subcooled liquid VP: 5.24E-008 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): 115.6 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.649E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -9.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3104 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8379 (months ) Biowin4 (Primary Survey Model) : 2.9220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1100 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7601 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): 6.99E-006 Pa (5.24E-008 mm Hg) Log Koa (Koawin est ): 12.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.429 Octanol/air (Koa) model: 0.452 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.939 Mackay model : 0.972 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.8231 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.937E+004 Log Koc: 4.841 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 = 1.598 (BCF = 39.63) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 1.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.997E+007 hours (3.749E+006 days) Half-Life from Model Lake : 9.815E+008 hours (4.09E+007 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.00152 2.14 1000 Water 10.9 1.44e+003 1000 Soil 88.8 2.88e+003 1000 Sediment 0.261 1.3e+004 0 Persistence Time: 2.63e+003 hr
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