8-Chloro-5-(4-methyl-1-piperazinyl)-1,6-diphenyl-6H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepine
CN1CCN(CC1)C2=Cc3nnc(n3-c4ccc(cc4N2c5ccccc5)Cl)c6ccccc6
InChI=1S/C27H25ClN6/c1-31-14-16-32(17-15-31)26-19-25-29-30-27(20-8-4-2-5-9-20)34(25)23-13-12-21(28)18-24(23)33(26)22-10-6-3-7-11-22/h2-13,18-19H,14-17H2,1H3
NIPMNJWULPSMPJ-UHFFFAOYSA-N
CSID:2333019, http://www.chemspider.com/Chemical-Structure.2333019.html (accessed 19:21, Mar 28, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.90 (Adapted Stein & Brown method) Melting Pt (deg C): 261.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-013 (Modified Grain method) Subcooled liquid VP: 5.84E-011 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): 1.602 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 108.85 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 : 7.01E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.855E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -11.543 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.063 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0533 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2692 (recalcitrant) Biowin4 (Primary Survey Model) : 2.2163 (months ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7503 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.7748 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): 7.79E-009 Pa (5.84E-011 mm Hg) Log Koa (Koawin est ): 16.063 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 385 Octanol/air (Koa) model: 2.84E+003 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 = 299.7015 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.696 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.223E+007 Log Koc: 7.508 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 = 2.777 (BCF = 598.3) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 7.01E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.809E+010 hours (7.536E+008 days) Half-Life from Model Lake : 1.973E+011 hours (8.222E+009 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.00212 0.755 1000 Water 4.17 4.32e+003 1000 Soil 89.2 8.64e+003 1000 Sediment 6.66 3.89e+004 0 Persistence Time: 7.04e+003 hr
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