Try beta.chemspider
N-(4-Azido-2,3,5,6-tetrafluorobenzyl)-3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanamide
C1=CC(=O)N(C1=O)CCC(=O)NCc2c(c(c(c(c2F)F)N=[N+]=[N-])F)F
InChI=1S/C14H9F4N5O3/c15-10-6(11(16)13(18)14(12(10)17)21-22-19)5-20-7(24)3-4-23-8(25)1-2-9(23)26/h1-2H,3-5H2,(H,20,24)
QHTHQICZOPOYCT-UHFFFAOYSA-N
CSID:2299877, http://www.chemspider.com/Chemical-Structure.2299877.html (accessed 20:15, May 4, 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) = -4.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 733.21 (Adapted Stein & Brown method) Melting Pt (deg C): 321.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-018 (Modified Grain method) Subcooled liquid VP: 2.14E-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): 1e+006 log Kow used: -4.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8290.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.32E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.741E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -4.79 (KowWin est) Log Kaw used: -21.867 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.077 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.4595 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6946 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5699 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1529 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2719 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): 2.85E-012 Pa (2.14E-014 mm Hg) Log Koa (Koawin est ): 17.077 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+006 Octanol/air (Koa) model: 2.93E+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 = 42.7249 E-12 cm3/molecule-sec Half-Life = 0.250 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.004 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 1671 Log Koc: 3.223 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: -4.79 (estimated) Volatilization from Water: Henry LC: 3.32E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.403E+020 hours (1.418E+019 days) Half-Life from Model Lake : 3.712E+021 hours (1.547E+020 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 3.26e-009 5.79 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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