7-Chloro-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CN1Cc2c(ncn2-c3cccc(c3C1=O)Cl)c4nc(no4)C5CC5
InChI=1S/C17H14ClN5O2/c1-22-7-12-14(16-20-15(21-25-16)9-5-6-9)19-8-23(12)11-4-2-3-10(18)13(11)17(22)24/h2-4,8-9H,5-7H2,1H3
WWTGGOLKEMUCBV-UHFFFAOYSA-N
CSID:166920, http://www.chemspider.com/Chemical-Structure.166920.html (accessed 07:38, Apr 20, 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) = 1.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.67 (Adapted Stein & Brown method) Melting Pt (deg C): 245.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-012 (Modified Grain method) Subcooled liquid VP: 4.27E-010 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): 8.983 log Kow used: 1.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 97.639 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.016E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.98 (KowWin est) Log Kaw used: -16.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.044 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6606 Biowin2 (Non-Linear Model) : 0.3120 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0773 (months ) Biowin4 (Primary Survey Model) : 3.3060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2062 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9241 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): 5.69E-008 Pa (4.27E-010 mm Hg) Log Koa (Koawin est ): 18.044 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.7 Octanol/air (Koa) model: 2.72E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.0075 E-12 cm3/molecule-sec Half-Life = 0.188 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.251 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 : 4958 Log Koc: 3.695 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 = 0.827 (BCF = 6.715) log Kow used: 1.98 (estimated) Volatilization from Water: Henry LC: 2.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.234E+014 hours (2.181E+013 days) Half-Life from Model Lake : 5.71E+015 hours (2.379E+014 days) Removal In Wastewater Treatment: Total removal: 2.23 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.13 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 5.25e-008 4.5 1000 Water 23.6 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 0.091 1.3e+004 0 Persistence Time: 1.88e+003 hr
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