Try beta.chemspider
N-sec-Butyl-2-{[N-(2-methoxyphenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide
CCC(C)NC(=O)c1ccccc1NC(=O)CN(c2ccccc2OC)S(=O)(=O)c3ccccc3
InChI=1S/C26H29N3O5S/c1-4-19(2)27-26(31)21-14-8-9-15-22(21)28-25(30)18-29(23-16-10-11-17-24(23)34-3)35(32,33)20-12-6-5-7-13-20/h5-17,19H,4,18H2,1-3H3,(H,27,31)(H,28,30)
PIKZCSKWJLTQEA-UHFFFAOYSA-N
CSID:2924996, http://www.chemspider.com/Chemical-Structure.2924996.html (accessed 12:15, Jun 3, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 738.64 (Adapted Stein & Brown method) Melting Pt (deg C): 324.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-018 (Modified Grain method) Subcooled liquid VP: 1.52E-014 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): 0.06608 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.326E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -13.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1919 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9594 (months ) Biowin4 (Primary Survey Model) : 3.6256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1575 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4966 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): 2.03E-012 Pa (1.52E-014 mm Hg) Log Koa (Koawin est ): 17.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.48E+006 Octanol/air (Koa) model: 2.19E+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 = 47.0959 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.725 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 : 9.158E+004 Log Koc: 4.962 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 = 2.963 (BCF = 919.2) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 1.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.249E+011 hours (3.437E+010 days) Half-Life from Model Lake : 8.999E+012 hours (3.75E+011 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.0834 5.45 1000 Water 9.39 1.44e+003 1000 Soil 73.7 2.88e+003 1000 Sediment 16.8 1.3e+004 0 Persistence Time: 2.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight