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2-{4-[(2,5-Dimethyl-3-thienyl)sulfonyl]-1-piperazinyl}phenol
Cc1cc(c(s1)C)S(=O)(=O)N2CCN(CC2)c3ccccc3O
InChI=1S/C16H20N2O3S2/c1-12-11-16(13(2)22-12)23(20,21)18-9-7-17(8-10-18)14-5-3-4-6-15(14)19/h3-6,11,19H,7-10H2,1-2H3
JYZOFQKVYYSUSF-UHFFFAOYSA-N
CSID:1250191, http://www.chemspider.com/Chemical-Structure.1250191.html (accessed 03:05, Jun 1, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.68 (Adapted Stein & Brown method) Melting Pt (deg C): 211.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-011 (Modified Grain method) Subcooled liquid VP: 3.87E-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): 11.1 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.667E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -11.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.609 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5996 Biowin2 (Non-Linear Model) : 0.1037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0721 (months ) Biowin4 (Primary Survey Model) : 2.9538 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1541 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8588 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): 5.16E-007 Pa (3.87E-009 mm Hg) Log Koa (Koawin est ): 14.609 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81 Octanol/air (Koa) model: 99.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.5612 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.852 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.742E+004 Log Koc: 4.241 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 = 1.763 (BCF = 57.95) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 9.54E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.152E+010 hours (4.801E+008 days) Half-Life from Model Lake : 1.257E+011 hours (5.237E+009 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.000151 1.7 1000 Water 9.94 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.404 1.3e+004 0 Persistence Time: 2.75e+003 hr
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