2-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]-1-cyclohexyl-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
c1ccc2c(c1)nc3c(c(n(c3n2)C4CCCCC4)N)C(=O)NCCC5=CCCCC5
InChI=1S/C25H31N5O/c26-23-21(25(31)27-16-15-17-9-3-1-4-10-17)22-24(30(23)18-11-5-2-6-12-18)29-20-14-8-7-13-19(20)28-22/h7-9,13-14,18H,1-6,10-12,15-16,26H2,(H,27,31)
ADMTWCWODXQVMV-UHFFFAOYSA-N
CSID:3525045, http://www.chemspider.com/Chemical-Structure.3525045.html (accessed 05:51, Apr 19, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 656.95 (Adapted Stein & Brown method) Melting Pt (deg C): 285.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-015 (Modified Grain method) Subcooled liquid VP: 2.34E-012 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): 0.004055 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.93E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.078E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -16.103 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5252 Biowin2 (Non-Linear Model) : 0.1056 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0873 (months ) Biowin4 (Primary Survey Model) : 3.3424 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2333 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4535 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): 3.12E-010 Pa (2.34E-012 mm Hg) Log Koa (Koawin est ): 21.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.62E+003 Octanol/air (Koa) model: 8.97E+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 = 313.3830 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.574 Min Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 2.673E+006 Log Koc: 6.427 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 = 3.501 (BCF = 3167) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.93E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.199E+014 hours (2.583E+013 days) Half-Life from Model Lake : 6.762E+015 hours (2.818E+014 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 4.9e-006 0.359 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 4.22e+003 hr
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