Try beta.chemspider
1-(1,3-Benzodioxol-5-ylmethyl)-4-[(4-ethoxy-3-methylphenyl)sulfonyl]piperazine
CCOc1ccc(cc1C)S(=O)(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4
InChI=1S/C21H26N2O5S/c1-3-26-19-7-5-18(12-16(19)2)29(24,25)23-10-8-22(9-11-23)14-17-4-6-20-21(13-17)28-15-27-20/h4-7,12-13H,3,8-11,14-15H2,1-2H3
VLFCJAFIEOTCCQ-UHFFFAOYSA-N
CSID:2259680, http://www.chemspider.com/Chemical-Structure.2259680.html (accessed 11:58, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.38 (Adapted Stein & Brown method) Melting Pt (deg C): 229.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-011 (Modified Grain method) Subcooled liquid VP: 3.46E-009 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): 358.5 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.71E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.410E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -10.501 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1651 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8692 (months ) Biowin4 (Primary Survey Model) : 2.9450 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1370 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0815 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): 4.61E-007 Pa (3.46E-009 mm Hg) Log Koa (Koawin est ): 12.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.5 Octanol/air (Koa) model: 1.07 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.988 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 403.1431 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.103 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1384 Log Koc: 3.141 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 = 0.945 (BCF = 8.809) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 7.71E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.554E+009 hours (6.473E+007 days) Half-Life from Model Lake : 1.695E+010 hours (7.061E+008 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 0.00184 0.521 1000 Water 20.8 1.44e+003 1000 Soil 79.1 2.88e+003 1000 Sediment 0.0987 1.3e+004 0 Persistence Time: 1.91e+003 hr
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