Try beta.chemspider
1-[(4-Methoxy-3-methylphenyl)sulfonyl]-4-methylpiperazine
Cc1cc(ccc1OC)S(=O)(=O)N2CCN(CC2)C
InChI=1S/C13H20N2O3S/c1-11-10-12(4-5-13(11)18-3)19(16,17)15-8-6-14(2)7-9-15/h4-5,10H,6-9H2,1-3H3
UWAAPSLFKVWKBR-UHFFFAOYSA-N
CSID:740060, http://www.chemspider.com/Chemical-Structure.740060.html (accessed 18:47, May 16, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.63 (Adapted Stein & Brown method) Melting Pt (deg C): 163.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 1.292e+004 log Kow used: 1.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5185.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.86E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.040E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -8.802 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.062 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5935 Biowin2 (Non-Linear Model) : 0.3949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1830 (months ) Biowin4 (Primary Survey Model) : 3.1580 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1224 Biowin6 (MITI Non-Linear Model): 0.0280 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3580 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): 0.00127 Pa (9.49E-006 mm Hg) Log Koa (Koawin est ): 10.062 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00237 Octanol/air (Koa) model: 0.00283 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0789 Mackay model : 0.159 Octanol/air (Koa) model: 0.185 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.6024 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1646 Log Koc: 3.216 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 = 0.271 (BCF = 1.864) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 3.86E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.558E+007 hours (1.066E+006 days) Half-Life from Model Lake : 2.79E+008 hours (1.163E+007 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000424 2.2 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.37e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight