2-(4-Fluorophenyl)-4-methoxy-3-(4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-6-amine
COC1=CC(=NC2=C1C(=C(N2)C3=CC=C(C=C3)F)C4=CC=NC=C4)N
InChI=1S/C19H15FN4O/c1-25-14-10-15(21)23-19-17(14)16(11-6-8-22-9-7-11)18(24-19)12-2-4-13(20)5-3-12/h2-10H,1H3,(H3,21,23,24)
ADQZGIYHFQQPRB-UHFFFAOYSA-N
CSID:7994802, http://www.chemspider.com/Chemical-Structure.7994802.html (accessed 04:34, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.19 (Adapted Stein & Brown method) Melting Pt (deg C): 231.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-011 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 10.1 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.406 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.839E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -17.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4780 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6461 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3288 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1868 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4389 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): 3.47E-007 Pa (2.6E-009 mm Hg) Log Koa (Koawin est ): 20.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65 Octanol/air (Koa) model: 6.46E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.2172 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.632 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.823E+006 Log Koc: 6.451 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 = 1.898 (BCF = 79.11) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 2.18E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.911E+015 hours (2.046E+014 days) Half-Life from Model Lake : 5.357E+016 hours (2.232E+015 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 2.11e-010 1.26 1000 Water 5.15 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 0.391 3.89e+004 0 Persistence Time: 7.37e+003 hr
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