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N~2~-(Dimethylsulfamoyl)-N-[2-(4-morpholinylcarbonyl)phenyl]-N~2~-phenylglycinamide
CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N2CCOCC2)c3ccccc3
InChI=1S/C21H26N4O5S/c1-23(2)31(28,29)25(17-8-4-3-5-9-17)16-20(26)22-19-11-7-6-10-18(19)21(27)24-12-14-30-15-13-24/h3-11H,12-16H2,1-2H3,(H,22,26)
QEBHDFFDYMOCLC-UHFFFAOYSA-N
CSID:2244135, http://www.chemspider.com/Chemical-Structure.2244135.html (accessed 11:23, Apr 25, 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) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.00 (Adapted Stein & Brown method) Melting Pt (deg C): 284.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.74E-015 (Modified Grain method) Subcooled liquid VP: 2.8E-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): 251.3 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 418.48 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.744E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -14.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.522 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7360 Biowin2 (Non-Linear Model) : 0.6036 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1173 (months ) Biowin4 (Primary Survey Model) : 3.6095 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1584 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8108 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): 3.73E-010 Pa (2.8E-012 mm Hg) Log Koa (Koawin est ): 15.522 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04E+003 Octanol/air (Koa) model: 817 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 = 88.6010 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.449 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 : 833 Log Koc: 2.921 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: 0.93 (estimated) Volatilization from Water: Henry LC: 6.26E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.976E+013 hours (8.235E+011 days) Half-Life from Model Lake : 2.156E+014 hours (8.983E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000437 2.9 1000 Water 44.1 1.44e+003 1000 Soil 55.8 2.88e+003 1000 Sediment 0.093 1.3e+004 0 Persistence Time: 1.27e+003 hr
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