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3-(Cyclopropylcarbonyl)-8-fluoro-5-methyl-4,5-dihydro-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one
CN1Cc2c(ncn2-c3ccc(cc3C1=O)F)C(=O)C4CC4
InChI=1S/C16H14FN3O2/c1-19-7-13-14(15(21)9-2-3-9)18-8-20(13)12-5-4-10(17)6-11(12)16(19)22/h4-6,8-9H,2-3,7H2,1H3
SURBTMORCCCDDK-UHFFFAOYSA-N
CSID:114828, http://www.chemspider.com/Chemical-Structure.114828.html (accessed 13:50, Apr 26, 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) = 1.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.61 (Adapted Stein & Brown method) Melting Pt (deg C): 210.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.07E-010 (Modified Grain method) Subcooled liquid VP: 3.76E-008 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): 94.67 log Kow used: 1.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1606 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.693E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.18 (KowWin est) Log Kaw used: -15.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0120 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0541 (months ) Biowin4 (Primary Survey Model) : 3.6126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1129 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7929 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): 5.01E-006 Pa (3.76E-008 mm Hg) Log Koa (Koawin est ): 16.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.598 Octanol/air (Koa) model: 5.55E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6343 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.117 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 377.1 Log Koc: 2.576 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 = -0.632 (BCF = 0.2333) log Kow used: 1.18 (estimated) Volatilization from Water: Henry LC: 1.64E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.176E+013 hours (2.573E+012 days) Half-Life from Model Lake : 6.738E+014 hours (2.807E+013 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 5.62e-009 4.23 1000 Water 40.7 1.44e+003 1000 Soil 59.2 2.88e+003 1000 Sediment 0.0912 1.3e+004 0 Persistence Time: 1.34e+003 hr
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