2-Bromo-4-(2-chlorophenyl)-9-cyclohexyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
c1ccc(c(c1)C2=NCc3nnc(n3-c4c2cc(s4)Br)C5CCCCC5)Cl
InChI=1S/C20H18BrClN4S/c21-16-10-14-18(13-8-4-5-9-15(13)22)23-11-17-24-25-19(26(17)20(14)27-16)12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2
ZOSHXIXUCKESEG-UHFFFAOYSA-N
CSID:64956, http://www.chemspider.com/Chemical-Structure.64956.html (accessed 04:54, Apr 20, 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) = 7.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.64 (Adapted Stein & Brown method) Melting Pt (deg C): 221.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.85E-011 (Modified Grain method) Subcooled liquid VP: 8.71E-009 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): 2.246e-005 log Kow used: 7.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0048047 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.857E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.76 (KowWin est) Log Kaw used: -9.951 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2891 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7590 (months ) Biowin4 (Primary Survey Model) : 2.7926 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4175 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7321 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): 1.16E-006 Pa (8.71E-009 mm Hg) Log Koa (Koawin est ): 17.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.58 Octanol/air (Koa) model: 1.26E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.6798 E-12 cm3/molecule-sec Half-Life = 0.844 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.123 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.77E+007 Log Koc: 7.576 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 = 3.763 (BCF = 5793) log Kow used: 7.76 (estimated) Volatilization from Water: Henry LC: 2.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.597E+008 hours (1.915E+007 days) Half-Life from Model Lake : 5.015E+009 hours (2.09E+008 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00089 20.2 1000 Water 1.17 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 56.6 1.3e+004 0 Persistence Time: 6.21e+003 hr
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