2-Amino-N-cyclopentyl-1-[2-(3,4-diethoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CCOc1ccc(cc1OCC)CCn2c(c(c3c2nc4ccccc4n3)C(=O)NC5CCCC5)N
InChI=1S/C28H33N5O3/c1-3-35-22-14-13-18(17-23(22)36-4-2)15-16-33-26(29)24(28(34)30-19-9-5-6-10-19)25-27(33)32-21-12-8-7-11-20(21)31-25/h7-8,11-14,17,19H,3-6,9-10,15-16,29H2,1-2H3,(H,30,34)
JAWPSHMZYTULJI-UHFFFAOYSA-N
CSID:2984126, http://www.chemspider.com/Chemical-Structure.2984126.html (accessed 11:13, Mar 23, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.27 (Adapted Stein & Brown method) Melting Pt (deg C): 315.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.58E-017 (Modified Grain method) Subcooled liquid VP: 4.77E-014 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): 0.007507 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.88E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.205E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -19.929 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.549 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8103 Biowin2 (Non-Linear Model) : 0.8746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7414 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3270 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1368 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9652 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): 6.36E-012 Pa (4.77E-014 mm Hg) Log Koa (Koawin est ): 24.549 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.72E+005 Octanol/air (Koa) model: 8.69E+011 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 = 277.6844 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.733 Min 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 : 5.01E+005 Log Koc: 5.700 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 = 2.860 (BCF = 725.1) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 2.88E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.489E+018 hours (1.87E+017 days) Half-Life from Model Lake : 4.897E+019 hours (2.04E+018 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 2.1e-008 0.924 1000 Water 3.44 4.32e+003 1000 Soil 89.6 8.64e+003 1000 Sediment 6.99 3.89e+004 0 Persistence Time: 8.74e+003 hr
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