Try beta.chemspider
5-[(4-Acetyl-1-piperazinyl)carbonyl]-N-(3,5-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CC(=O)N1CCN(CC1)C(=O)c2ccc(c(c2)S(=O)(=O)Nc3cc(cc(c3)OC)OC)OC
InChI=1S/C22H27N3O7S/c1-15(26)24-7-9-25(10-8-24)22(27)16-5-6-20(32-4)21(11-16)33(28,29)23-17-12-18(30-2)14-19(13-17)31-3/h5-6,11-14,23H,7-10H2,1-4H3
VXPSMJGNEPCVNL-UHFFFAOYSA-N
CSID:2706665, http://www.chemspider.com/Chemical-Structure.2706665.html (accessed 04:58, May 22, 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) = 0.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 644.58 (Adapted Stein & Brown method) Melting Pt (deg C): 280.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.54E-015 (Modified Grain method) Subcooled liquid VP: 4.98E-012 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): 266.2 log Kow used: 0.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.780E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.67 (KowWin est) Log Kaw used: -17.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3362 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8611 (months ) Biowin4 (Primary Survey Model) : 3.8010 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2603 Biowin6 (MITI Non-Linear Model): 0.0224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1365 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): 6.64E-010 Pa (4.98E-012 mm Hg) Log Koa (Koawin est ): 18.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.52E+003 Octanol/air (Koa) model: 4.33E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.4314 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.510 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3077 Log Koc: 3.488 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: 0.67 (estimated) Volatilization from Water: Henry LC: 6.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.971E+016 hours (8.214E+014 days) Half-Life from Model Lake : 2.151E+017 hours (8.961E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.58e-007 1.02 1000 Water 46.3 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 0.0942 1.3e+004 0 Persistence Time: 1.23e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight