Try beta.chemspider
[8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepin-1-yl]methyl acetate
CC(=O)OCc1ncc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl
InChI=1S/C20H15ClFN3O2/c1-12(26)27-11-19-23-9-14-10-24-20(15-4-2-3-5-17(15)22)16-8-13(21)6-7-18(16)25(14)19/h2-9H,10-11H2,1H3
YEVFNJFFUSOLDK-UHFFFAOYSA-N
CSID:15052631, http://www.chemspider.com/Chemical-Structure.15052631.html (accessed 08:29, Jun 5, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.81 (Adapted Stein & Brown method) Melting Pt (deg C): 223.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-011 (Modified Grain method) Subcooled liquid VP: 6.82E-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): 0.1476 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025691 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.738E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -11.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2534 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8777 (months ) Biowin4 (Primary Survey Model) : 3.3711 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1077 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2520 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): 9.09E-007 Pa (6.82E-009 mm Hg) Log Koa (Koawin est ): 15.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.3 Octanol/air (Koa) model: 667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.5434 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.923E+005 Log Koc: 5.284 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.047E-001 L/mol-sec Kb Half-Life at pH 8: 19.824 days Kb Half-Life at pH 7: 198.236 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.282 (BCF = 191.2) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 6.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.72E+010 hours (7.165E+008 days) Half-Life from Model Lake : 1.876E+011 hours (7.817E+009 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 6.05e-005 2.2 1000 Water 8.66 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.89 1.3e+004 0 Persistence Time: 2.9e+003 hr
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