6-(2-Fluorophenyl)-8-iodo-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)I
InChI=1S/C17H12FIN4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)18)13-8-11(19)6-7-15(13)23(10)16/h2-8H,9H2,1H3
LXFDOIWPLKRNCI-UHFFFAOYSA-N
CSID:14594779, http://www.chemspider.com/Chemical-Structure.14594779.html (accessed 16:56, Dec 8, 2023)
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) = 4.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.39 (Adapted Stein & Brown method) Melting Pt (deg C): 198.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-009 (Modified Grain method) Subcooled liquid VP: 1.62E-007 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): 0.06573 log Kow used: 4.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.022471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.018E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.03 (KowWin est) Log Kaw used: -9.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9655 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7482 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0622 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8554 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2110 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): 2.16E-005 Pa (1.62E-007 mm Hg) Log Koa (Koawin est ): 13.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.139 Octanol/air (Koa) model: 18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.834 Mackay model : 0.917 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.1235 E-12 cm3/molecule-sec Half-Life = 1.747 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.961 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.556E+006 Log Koc: 6.551 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 = 2.406 (BCF = 254.8) log Kow used: 4.03 (estimated) Volatilization from Water: Henry LC: 3.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.354E+008 hours (1.397E+007 days) Half-Life from Model Lake : 3.659E+009 hours (1.524E+008 days) Removal In Wastewater Treatment: Total removal: 31.45 percent Total biodegradation: 0.33 percent Total sludge adsorption: 31.12 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 4.91e-005 41.9 1000 Water 4.02 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.87 3.89e+004 0 Persistence Time: 8.14e+003 hr
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