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8-Chloro-6-(2-fluorophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
NC(=O)c4ncn1c4C\N=C(/c2cc(Cl)ccc12)c3ccccc3F
InChI=1S/C18H12ClFN4O/c19-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)20)22-8-15-17(18(21)25)23-9-24(14)15/h1-7,9H,8H2,(H2,21,25)
VEDQGLSZFGZSAO-UHFFFAOYSA-N
CSID:10539673, http://www.chemspider.com/Chemical-Structure.10539673.html (accessed 20:26, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.27 (Adapted Stein & Brown method) Melting Pt (deg C): 247.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-012 (Modified Grain method) Subcooled liquid VP: 3.44E-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): 0.8797 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67474 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 : 1.04E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.057E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -15.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2036 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7474 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3894 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1831 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9048 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): 4.59E-008 Pa (3.44E-010 mm Hg) Log Koa (Koawin est ): 18.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.4 Octanol/air (Koa) model: 8.53E+005 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 = 48.0047 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.674 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 : 7.415E+004 Log Koc: 4.870 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 = 1.742 (BCF = 55.26) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 1.04E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.06E+014 hours (4.418E+012 days) Half-Life from Model Lake : 1.157E+015 hours (4.82E+013 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 8.75e-008 5.35 1000 Water 5.91 4.32e+003 1000 Soil 93.8 8.64e+003 1000 Sediment 0.259 3.89e+004 0 Persistence Time: 6.95e+003 hr
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