Try beta.chemspider
N-({[4-Cyclopropyl-5-(2-fluorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)-3-nitrobenzamide
c1ccc(c(c1)c2nnc(n2C3CC3)SCC(=O)NC(=O)c4cccc(c4)[N+](=O)[O-])F
InChI=1S/C20H16FN5O4S/c21-16-7-2-1-6-15(16)18-23-24-20(25(18)13-8-9-13)31-11-17(27)22-19(28)12-4-3-5-14(10-12)26(29)30/h1-7,10,13H,8-9,11H2,(H,22,27,28)
FEGYLXVTZIGKMV-UHFFFAOYSA-N
CSID:1592525, http://www.chemspider.com/Chemical-Structure.1592525.html (accessed 12:40, Aug 9, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.79 (Adapted Stein & Brown method) Melting Pt (deg C): 315.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-017 (Modified Grain method) Subcooled liquid VP: 4.62E-014 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): 0.9389 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.534E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -14.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.133 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5776 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6471 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1159 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6043 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3160 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): 6.16E-012 Pa (4.62E-014 mm Hg) Log Koa (Koawin est ): 18.133 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.87E+005 Octanol/air (Koa) model: 3.33E+005 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 = 13.1461 E-12 cm3/molecule-sec Half-Life = 0.814 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.763 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 : 8.355E+005 Log Koc: 5.922 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 = 1.883 (BCF = 76.35) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 4.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.052E+013 hours (1.272E+012 days) Half-Life from Model Lake : 3.33E+014 hours (1.387E+013 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.00347 19.5 1000 Water 5.27 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.378 3.89e+004 0 Persistence Time: 7.22e+003 hr
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