8-Chloro-1-methyl-5-(4-methyl-1-piperazinyl)-6-phenyl-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
Cc1nnc2n1-c3ccc(cc3N(C(=C2)N4CCN(CC4)C)c5ccccc5)Cl
InChI=1S/C22H23ClN6/c1-16-24-25-21-15-22(27-12-10-26(2)11-13-27)29(18-6-4-3-5-7-18)20-14-17(23)8-9-19(20)28(16)21/h3-9,14-15H,10-13H2,1-2H3
IVTYOJOLKCTFCX-UHFFFAOYSA-N
CSID:113418, http://www.chemspider.com/Chemical-Structure.113418.html (accessed 08:02, Mar 29, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.26 (Adapted Stein & Brown method) Melting Pt (deg C): 220.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.12E-011 (Modified Grain method) Subcooled liquid VP: 1E-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): 43.05 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7467.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -10.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.684 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0094 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3095 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2324 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5652 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.8876 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): 1.33E-006 Pa (1E-008 mm Hg) Log Koa (Koawin est ): 13.684 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25 Octanol/air (Koa) model: 11.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.4502 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.978 Min Ozone Reaction: OVERALL Ozone Rate Constant = 4.315830 E-17 cm3/molecule-sec Half-Life = 0.266 Days (at 7E11 mol/cm3) Half-Life = 6.373 Hrs Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.382E+006 Log Koc: 6.140 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 = 1.840 (BCF = 69.2) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 1.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.169E+009 hours (4.872E+007 days) Half-Life from Model Lake : 1.276E+010 hours (5.315E+008 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.00024 0.762 1000 Water 5.46 4.32e+003 1000 Soil 94.2 8.64e+003 1000 Sediment 0.341 3.89e+004 0 Persistence Time: 7.08e+003 hr
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