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N-Carbamoyl-2-({5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
CCN(CC)S(=O)(=O)c1cccc(c1)c2nnc(n2c3ccccc3)SCC(=O)NC(=O)N
InChI=1S/C21H24N6O4S2/c1-3-26(4-2)33(30,31)17-12-8-9-15(13-17)19-24-25-21(32-14-18(28)23-20(22)29)27(19)16-10-6-5-7-11-16/h5-13H,3-4,14H2,1-2H3,(H3,22,23,28,29)
MGMKRRUYWCKASD-UHFFFAOYSA-N
CSID:1854601, http://www.chemspider.com/Chemical-Structure.1854601.html (accessed 04:24, Jun 8, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 781.55 (Adapted Stein & Brown method) Melting Pt (deg C): 344.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.42E-019 (Modified Grain method) Subcooled liquid VP: 1.04E-015 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): 13.44 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25712 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.158E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -21.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.416 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6430 Biowin2 (Non-Linear Model) : 0.1062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1415 (months ) Biowin4 (Primary Survey Model) : 3.1477 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5184 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1142 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): 1.39E-013 Pa (1.04E-015 mm Hg) Log Koa (Koawin est ): 23.416 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+007 Octanol/air (Koa) model: 6.4E+010 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 = 29.3824 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.368 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 : 1.343E+006 Log Koc: 6.128 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 = 0.923 (BCF = 8.367) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 1.21E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.07E+020 hours (4.456E+018 days) Half-Life from Model Lake : 1.167E+021 hours (4.862E+019 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 2.14e-007 8.74 1000 Water 20.9 1.44e+003 1000 Soil 79 2.88e+003 1000 Sediment 0.0949 1.3e+004 0 Persistence Time: 2e+003 hr
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