Try beta.chemspider
2-Amino-N-cyclopropyl-1-(4-fluorobenzyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
c1ccc2c(c1)nc3c(c(n(c3n2)Cc4ccc(cc4)F)N)C(=O)NC5CC5
InChI=1S/C21H18FN5O/c22-13-7-5-12(6-8-13)11-27-19(23)17(21(28)24-14-9-10-14)18-20(27)26-16-4-2-1-3-15(16)25-18/h1-8,14H,9-11,23H2,(H,24,28)
RXLARPDHUSEIKA-UHFFFAOYSA-N
CSID:1489241, http://www.chemspider.com/Chemical-Structure.1489241.html (accessed 06:16, Jun 17, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 610.14 (Adapted Stein & Brown method) Melting Pt (deg C): 264.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-014 (Modified Grain method) Subcooled liquid VP: 4.01E-011 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): 1.59 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 199.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.989E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -18.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.741 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2648 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7735 (months ) Biowin4 (Primary Survey Model) : 3.4166 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3564 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9810 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): 5.35E-009 Pa (4.01E-011 mm Hg) Log Koa (Koawin est ): 20.741 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 561 Octanol/air (Koa) model: 1.35E+008 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 = 209.7068 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.612 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 : 7.35E+004 Log Koc: 4.866 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 = 1.397 (BCF = 24.96) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 2.33E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.869E+016 hours (2.029E+015 days) Half-Life from Model Lake : 5.311E+017 hours (2.213E+016 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 5.08e-009 1.22 1000 Water 12.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.166 1.3e+004 0 Persistence Time: 2.53e+003 hr
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