Try beta.chemspider
1-(1,3-Benzodioxol-5-ylmethyl)-4-(2-thienylsulfonyl)piperazine
c1cc(sc1)S(=O)(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4
InChI=1S/C16H18N2O4S2/c19-24(20,16-2-1-9-23-16)18-7-5-17(6-8-18)11-13-3-4-14-15(10-13)22-12-21-14/h1-4,9-10H,5-8,11-12H2
PSSUIKISFLRHFD-UHFFFAOYSA-N
CSID:948373, http://www.chemspider.com/Chemical-Structure.948373.html (accessed 19:09, 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) = 0.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.24 (Adapted Stein & Brown method) Melting Pt (deg C): 209.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-010 (Modified Grain method) Subcooled liquid VP: 3.84E-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): 9667 log Kow used: 0.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13948 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.085E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (KowWin est) Log Kaw used: -9.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3269 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1172 (months ) Biowin4 (Primary Survey Model) : 3.0116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2687 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8342 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): 5.12E-006 Pa (3.84E-008 mm Hg) Log Koa (Koawin est ): 10.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.586 Octanol/air (Koa) model: 0.00861 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 0.408 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 393.2354 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.584 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): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 345.6 Log Koc: 2.539 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 = 0.500 (BCF = 3.162) log Kow used: 0.84 (estimated) Volatilization from Water: Henry LC: 4.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.32E+008 hours (9.669E+006 days) Half-Life from Model Lake : 2.531E+009 hours (1.055E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.00164 0.531 1000 Water 45.3 1.44e+003 1000 Soil 54.6 2.88e+003 1000 Sediment 0.0941 1.3e+004 0 Persistence Time: 1.21e+003 hr
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