Try beta.chemspider
8-Chloro-6-(2-chlorophenyl)-4H-pyrido[2,3-f][1,2,4]triazolo[4,3-a][1,4]diazepine
c1ccc(c(c1)C2=NCc3nncn3-c4c2nc(cc4)Cl)Cl
InChI=1S/C15H9Cl2N5/c16-10-4-2-1-3-9(10)14-15-11(5-6-12(17)20-15)22-8-19-21-13(22)7-18-14/h1-6,8H,7H2
FOWABKOXWTZAKY-UHFFFAOYSA-N
CSID:62065, http://www.chemspider.com/Chemical-Structure.62065.html (accessed 18:32, Apr 25, 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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.35 (Adapted Stein & Brown method) Melting Pt (deg C): 191.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.91E-009 (Modified Grain method) Subcooled liquid VP: 3.83E-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): 8.045 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0265 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.732E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -10.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.874 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0709 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8422 (months ) Biowin4 (Primary Survey Model) : 3.0220 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2895 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0027 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): 5.11E-005 Pa (3.83E-007 mm Hg) Log Koa (Koawin est ): 12.874 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0587 Octanol/air (Koa) model: 1.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.68 Mackay model : 0.825 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2376 E-12 cm3/molecule-sec Half-Life = 3.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.644 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.752 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.29E+005 Log Koc: 5.632 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 = 1.009 (BCF = 10.21) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 5.42E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+009 hours (8.179E+007 days) Half-Life from Model Lake : 2.141E+010 hours (8.922E+008 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 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 1.39e-005 79.3 1000 Water 18.8 1.44e+003 1000 Soil 81.1 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 2.11e+003 hr
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