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- Double-bond stereo
(3E)-3-[4-(2,3-Difluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-ylidene]-5-(4-pyridinyl)-3H-pyrrolo[2,3-b]pyridine
Fc5cccc(N\4\C=N/NC/4=C3\C=N/c2ncc(c1ccncc1)cc23)c5F
InChI=1S/C20H12F2N6/c21-16-2-1-3-17(18(16)22)28-11-26-27-20(28)15-10-25-19-14(15)8-13(9-24-19)12-4-6-23-7-5-12/h1-11,27H/b20-15+
UMDDGMOHEXSGBF-HMMYKYKNSA-N
CSID:9581081, http://www.chemspider.com/Chemical-Structure.9581081.html (accessed 16:30, Jun 14, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.21 (Adapted Stein & Brown method) Melting Pt (deg C): 236.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.08E-012 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 154.6 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2161.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -12.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.156 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3598 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1297 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3349 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3382 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): 1.81E-007 Pa (1.36E-009 mm Hg) Log Koa (Koawin est ): 14.156 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.5 Octanol/air (Koa) model: 35.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.9439 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.053 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.876E+006 Log Koc: 6.769 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 = 0.612 (BCF = 4.09) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 8.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.323E+011 hours (5.514E+009 days) Half-Life from Model Lake : 1.444E+012 hours (6.015E+010 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 5.1e-005 1.03 1000 Water 31.9 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.0957 3.89e+004 0 Persistence Time: 2.35e+003 hr
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