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2-Amino-1-(3-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
COc1ccc(cc1)CCNC(=O)c2c3c(nc4ccccc4n3)n(c2N)c5cccc(c5)F
InChI=1S/C26H22FN5O2/c1-34-19-11-9-16(10-12-19)13-14-29-26(33)22-23-25(31-21-8-3-2-7-20(21)30-23)32(24(22)28)18-6-4-5-17(27)15-18/h2-12,15H,13-14,28H2,1H3,(H,29,33)
YAUUEHZEVYKDMR-UHFFFAOYSA-N
CSID:1470380, http://www.chemspider.com/Chemical-Structure.1470380.html (accessed 00:45, May 2, 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) = 3.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.81 (Adapted Stein & Brown method) Melting Pt (deg C): 305.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-016 (Modified Grain method) Subcooled liquid VP: 1.69E-013 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): 0.07159 log Kow used: 3.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0997 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.72 (KowWin est) Log Kaw used: -22.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1163 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4635 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3097 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3687 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1521 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): 2.25E-011 Pa (1.69E-013 mm Hg) Log Koa (Koawin est ): 26.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+005 Octanol/air (Koa) model: 7.83E+013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.6304 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 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 : 3.082E+006 Log Koc: 6.489 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 = 2.161 (BCF = 145) log Kow used: 3.72 (estimated) Volatilization from Water: Henry LC: 4.02E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.108E+021 hours (1.295E+020 days) Half-Life from Model Lake : 3.391E+022 hours (1.413E+021 days) Removal In Wastewater Treatment: Total removal: 19.08 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.85 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 8.65e-012 1.06 1000 Water 4.39 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.882 3.89e+004 0 Persistence Time: 7.85e+003 hr
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