Try beta.chemspider
N-[2-Methyl-4-(3-methyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(2-nitrophenoxy)acetamide
Cc1cc(ccc1NC(=O)COc2ccccc2[N+](=O)[O-])c3nn4c(nnc4s3)C
InChI=1S/C19H16N6O4S/c1-11-9-13(18-23-24-12(2)21-22-19(24)30-18)7-8-14(11)20-17(26)10-29-16-6-4-3-5-15(16)25(27)28/h3-9H,10H2,1-2H3,(H,20,26)
ZWGAFIREABEFFI-UHFFFAOYSA-N
CSID:3144007, http://www.chemspider.com/Chemical-Structure.3144007.html (accessed 09:07, May 29, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 682.20 (Adapted Stein & Brown method) Melting Pt (deg C): 297.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-016 (Modified Grain method) Subcooled liquid VP: 4.99E-013 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): 2.998 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3481 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.476E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -17.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.6380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8296 (months ) Biowin4 (Primary Survey Model) : 3.2725 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2264 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1534 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): 6.65E-011 Pa (4.99E-013 mm Hg) Log Koa (Koawin est ): 20.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.51E+004 Octanol/air (Koa) model: 1.77E+008 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 = 32.0568 E-12 cm3/molecule-sec Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.004 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 : 2.898E+004 Log Koc: 4.462 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 = 1.524 (BCF = 33.45) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 2.63E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.586E+016 hours (1.911E+015 days) Half-Life from Model Lake : 5.003E+017 hours (2.085E+016 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 5.42e-007 8.01 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
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