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1-[(4-Bromophenyl)sulfonyl]-4-ethylpiperazine
CCN1CCN(CC1)S(=O)(=O)c2ccc(cc2)Br
InChI=1S/C12H17BrN2O2S/c1-2-14-7-9-15(10-8-14)18(16,17)12-5-3-11(13)4-6-12/h3-6H,2,7-10H2,1H3
LHCALHHNDMVNJO-UHFFFAOYSA-N
CSID:698422, http://www.chemspider.com/Chemical-Structure.698422.html (accessed 15:08, Jul 6, 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) = 2.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.68 (Adapted Stein & Brown method) Melting Pt (deg C): 168.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-007 (Modified Grain method) Subcooled liquid VP: 6.4E-006 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): 1518 log Kow used: 2.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2133.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.182E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.01 (KowWin est) Log Kaw used: -7.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2733 Biowin2 (Non-Linear Model) : 0.0036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0719 (months ) Biowin4 (Primary Survey Model) : 2.9254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0357 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1541 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): 0.000853 Pa (6.4E-006 mm Hg) Log Koa (Koawin est ): 9.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00352 Octanol/air (Koa) model: 0.00197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.113 Mackay model : 0.22 Octanol/air (Koa) model: 0.136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.8520 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4377 Log Koc: 3.641 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 = 0.850 (BCF = 7.083) log Kow used: 2.01 (estimated) Volatilization from Water: Henry LC: 3.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.426E+006 hours (1.427E+005 days) Half-Life from Model Lake : 3.737E+007 hours (1.557E+006 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.16 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 0.00253 2.18 1000 Water 23.1 1.44e+003 1000 Soil 76.8 2.88e+003 1000 Sediment 0.0924 1.3e+004 0 Persistence Time: 1.87e+003 hr
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