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4-Bromo-N-(2-cyanophenyl)-3-(4-morpholinylsulfonyl)benzamide
c1ccc(c(c1)C#N)NC(=O)c2ccc(c(c2)S(=O)(=O)N3CCOCC3)Br
InChI=1S/C18H16BrN3O4S/c19-15-6-5-13(18(23)21-16-4-2-1-3-14(16)12-20)11-17(15)27(24,25)22-7-9-26-10-8-22/h1-6,11H,7-10H2,(H,21,23)
XISGFCVPUYGKDQ-UHFFFAOYSA-N
CSID:1041311, http://www.chemspider.com/Chemical-Structure.1041311.html (accessed 00:31, Jul 6, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.42 (Adapted Stein & Brown method) Melting Pt (deg C): 269.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-014 (Modified Grain method) Subcooled liquid VP: 2.03E-011 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): 23.79 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.316 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.044E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -15.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.092 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5926 Biowin2 (Non-Linear Model) : 0.2391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9228 (months ) Biowin4 (Primary Survey Model) : 3.1750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1246 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1371 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): 2.71E-009 Pa (2.03E-011 mm Hg) Log Koa (Koawin est ): 17.092 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E+003 Octanol/air (Koa) model: 3.03E+004 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 = 77.2506 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.661 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 : 243.5 Log Koc: 2.386 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 = 0.679 (BCF = 4.78) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 1.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.018E+014 hours (4.243E+012 days) Half-Life from Model Lake : 1.111E+015 hours (4.629E+013 days) Removal In Wastewater Treatment: Total removal: 2.09 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 8.05e-006 3.32 1000 Water 27.9 1.44e+003 1000 Soil 72 2.88e+003 1000 Sediment 0.0885 1.3e+004 0 Persistence Time: 1.7e+003 hr
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