(8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methanol
c1ccc(cc1)C2=NCc3nnc(n3-c4c2cc(cc4)Cl)CO
InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
ZURUZYHEEMDQBU-UHFFFAOYSA-N
CSID:142474, http://www.chemspider.com/Chemical-Structure.142474.html (accessed 17:33, Dec 9, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.27 (Adapted Stein & Brown method) Melting Pt (deg C): 205.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.41E-012 (Modified Grain method) Subcooled liquid VP: 5.25E-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): 6.014 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.7486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.555E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -13.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6973 Biowin2 (Non-Linear Model) : 0.3314 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4568 (weeks-months) Biowin4 (Primary Survey Model) : 3.3482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1324 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0066 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): 7E-008 Pa (5.25E-010 mm Hg) Log Koa (Koawin est ): 16.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 42.9 Octanol/air (Koa) model: 4.33E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8976 E-12 cm3/molecule-sec Half-Life = 0.981 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.778 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 : 1.257E+005 Log Koc: 5.099 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 = 0.502 (BCF = 3.177) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 3.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.956E+012 hours (1.231E+011 days) Half-Life from Model Lake : 3.224E+013 hours (1.343E+012 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.76 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 6.92e-006 23.6 1000 Water 17 900 1000 Soil 82.9 1.8e+003 1000 Sediment 0.119 8.1e+003 0 Persistence Time: 1.61e+003 hr
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