3-{5-[(Dipropylamino)methyl]-1,2,4-oxadiazol-3-yl}-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
Fc4cc3c(n2cnc(c1nc(on1)CN(CCC)CCC)c2CN(C3=O)C)cc4
InChI=1S/C21H25FN6O2/c1-4-8-27(9-5-2)12-18-24-20(25-30-18)19-17-11-26(3)21(29)15-10-14(22)6-7-16(15)28(17)13-23-19/h6-7,10,13H,4-5,8-9,11-12H2,1-3H3
NOQIYRGMEFBZTI-UHFFFAOYSA-N
CSID:8129095, http://www.chemspider.com/Chemical-Structure.8129095.html (accessed 14:46, Mar 28, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 605.02 (Adapted Stein & Brown method) Melting Pt (deg C): 261.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-013 (Modified Grain method) Subcooled liquid VP: 5.45E-011 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): 9.306 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 324.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.58E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.165E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -18.570 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2539 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5717 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1835 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3354 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3378 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): 7.27E-009 Pa (5.45E-011 mm Hg) Log Koa (Koawin est ): 20.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 413 Octanol/air (Koa) model: 3.31E+007 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 = 154.4488 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 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 : 3.876E+004 Log Koc: 4.588 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 = 0.499 (BCF = 3.155) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 6.58E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.807E+017 hours (7.53E+015 days) Half-Life from Model Lake : 1.971E+018 hours (8.214E+016 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 1.23e-009 1.66 1000 Water 35.8 4.32e+003 1000 Soil 64.1 8.64e+003 1000 Sediment 0.097 3.89e+004 0 Persistence Time: 2.14e+003 hr
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