Try beta.chemspider
2-Amino-N-cyclohexyl-1-methyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
Cn1c(c(c2c1nc3ccccc3n2)C(=O)NC4CCCCC4)N
InChI=1S/C18H21N5O/c1-23-16(19)14(18(24)20-11-7-3-2-4-8-11)15-17(23)22-13-10-6-5-9-12(13)21-15/h5-6,9-11H,2-4,7-8,19H2,1H3,(H,20,24)
RJNFUHKYCLAQKO-UHFFFAOYSA-N
CSID:2258551, http://www.chemspider.com/Chemical-Structure.2258551.html (accessed 05:10, May 4, 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) = 2.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.67 (Adapted Stein & Brown method) Melting Pt (deg C): 243.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-012 (Modified Grain method) Subcooled liquid VP: 5.42E-010 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): 7.703 log Kow used: 2.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5493 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.276E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.29 (KowWin est) Log Kaw used: -16.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5700 Biowin2 (Non-Linear Model) : 0.3102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2953 (weeks-months) Biowin4 (Primary Survey Model) : 3.4782 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1367 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0315 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): 7.23E-008 Pa (5.42E-010 mm Hg) Log Koa (Koawin est ): 18.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 41.5 Octanol/air (Koa) model: 2.02E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.7348 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.571 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 : 6757 Log Koc: 3.830 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 = 1.062 (BCF = 11.55) log Kow used: 2.29 (estimated) Volatilization from Water: Henry LC: 5.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.818E+015 hours (7.577E+013 days) Half-Life from Model Lake : 1.984E+016 hours (8.266E+014 days) Removal In Wastewater Treatment: Total removal: 2.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.52 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 1.35e-008 1.14 1000 Water 18.4 900 1000 Soil 81.4 1.8e+003 1000 Sediment 0.106 8.1e+003 0 Persistence Time: 1.56e+003 hr
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