Try beta.chemspider
N-Allyl-2-{[N-(3-chlorophenyl)-N-(methylsulfonyl)glycyl]amino}benzamide
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)NCC=C)c2cccc(c2)Cl
InChI=1S/C19H20ClN3O4S/c1-3-11-21-19(25)16-9-4-5-10-17(16)22-18(24)13-23(28(2,26)27)15-8-6-7-14(20)12-15/h3-10,12H,1,11,13H2,2H3,(H,21,25)(H,22,24)
XKSMJDSPKHAXPQ-UHFFFAOYSA-N
CSID:1384131, http://www.chemspider.com/Chemical-Structure.1384131.html (accessed 16:53, May 23, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.65 (Adapted Stein & Brown method) Melting Pt (deg C): 285.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-015 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 3.248 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.657E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -11.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7846 Biowin2 (Non-Linear Model) : 0.5950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9518 (months ) Biowin4 (Primary Survey Model) : 3.4846 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1000 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7135 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): 3.39E-010 Pa (2.54E-012 mm Hg) Log Koa (Koawin est ): 14.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.86E+003 Octanol/air (Koa) model: 225 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 = 63.2582 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.029 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 5192 Log Koc: 3.715 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 = 1.859 (BCF = 72.28) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 5.56E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.163E+010 hours (9.012E+008 days) Half-Life from Model Lake : 2.36E+011 hours (9.832E+009 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.0571 3.45 1000 Water 12.7 1.44e+003 1000 Soil 86.6 2.88e+003 1000 Sediment 0.692 1.3e+004 0 Persistence Time: 1.94e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight