3-(5-Cyclopropyl-1,2,4-oxadiazol-3-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CN1Cc2c(ncn2-c3ccccc3C1=O)c4nc(on4)C5CC5
InChI=1S/C17H15N5O2/c1-21-8-13-14(15-19-16(24-20-15)10-6-7-10)18-9-22(13)12-5-3-2-4-11(12)17(21)23/h2-5,9-10H,6-8H2,1H3
YZIWCURGXWGKPE-UHFFFAOYSA-N
CSID:114548, http://www.chemspider.com/Chemical-Structure.114548.html (accessed 15:54, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.97 (Adapted Stein & Brown method) Melting Pt (deg C): 236.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.7E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-009 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): 51.33 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 433.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.519E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -15.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8594 Biowin2 (Non-Linear Model) : 0.8474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3600 (weeks-months) Biowin4 (Primary Survey Model) : 3.5210 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1017 Biowin6 (MITI Non-Linear Model): 0.0096 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6172 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 17.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 4.62E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9231 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.216 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2999 Log Koc: 3.477 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 = 0.331 (BCF = 2.142) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 2.84E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+014 hours (1.54E+013 days) Half-Life from Model Lake : 4.031E+015 hours (1.68E+014 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.68e-008 4.43 1000 Water 35.8 900 1000 Soil 64.1 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.14e+003 hr
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