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3-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)amino]propyl 8-fluoro-5-methyl-6-oxo-5,6-dihydro-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylate
CN1Cc2c(ncn2-c3ccc(cc3C1=O)F)C(=O)OCCCNc4ccc(c5c4non5)[N+](=O)[O-]
InChI=1S/C22H18FN7O6/c1-28-10-17-20(25-11-29(17)15-5-3-12(23)9-13(15)21(28)31)22(32)35-8-2-7-24-14-4-6-16(30(33)34)19-18(14)26-36-27-19/h3-6,9,11,24H,2,7-8,10H2,1H3
CCEREZNYZJQYEM-UHFFFAOYSA-N
CSID:116219, http://www.chemspider.com/Chemical-Structure.116219.html (accessed 09:39, Apr 24, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 719.29 (Adapted Stein & Brown method) Melting Pt (deg C): 315.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.78E-017 (Modified Grain method) Subcooled liquid VP: 5.07E-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): 0.07264 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.495E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -23.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4528 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4789 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3640 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4770 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6333 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): 6.76E-012 Pa (5.07E-014 mm Hg) Log Koa (Koawin est ): 26.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.44E+005 Octanol/air (Koa) model: 1.53E+014 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 = 54.1734 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.369 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 : 2.532E+004 Log Koc: 4.403 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.927 (BCF = 84.44) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 1.01E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.29E+022 hours (5.376E+020 days) Half-Life from Model Lake : 1.408E+023 hours (5.865E+021 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 8.12e-012 4.74 1000 Water 5.04 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.427 3.89e+004 0 Persistence Time: 7.44e+003 hr
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