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2-Amino-N-(3,5-dimethylphenyl)-1-[(3H-indol-3-ylidenemethyl)amino]-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
CC1=CC(=CC(C)=C1)NC(=O)C1=C(N)N(NC=C2C=NC3C=CC=CC2=3)C2=NC3C=CC=CC=3N=C21
InChI=1S/C28H23N7O/c1-16-11-17(2)13-19(12-16)32-28(36)24-25-27(34-23-10-6-5-9-22(23)33-25)35(26(24)29)31-15-18-14-30-21-8-4-3-7-20(18)21/h3-15,31H,29H2,1-2H3,(H,32,36)
KNHFQGHQABWMHF-UHFFFAOYSA-N
CSID:5195537, http://www.chemspider.com/Chemical-Structure.5195537.html (accessed 09:01, May 11, 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.73 (Adapted Stein & Brown method) Melting Pt (deg C): 332.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-018 (Modified Grain method) Subcooled liquid VP: 5.25E-015 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): 0.09826 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0063332 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.103E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -23.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6078 Biowin2 (Non-Linear Model) : 0.1447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8138 (months ) Biowin4 (Primary Survey Model) : 3.1245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5358 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8370 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): 7E-013 Pa (5.25E-015 mm Hg) Log Koa (Koawin est ): 26.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+006 Octanol/air (Koa) model: 1.25E+014 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 = 340.2859 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.631 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 7.055E+006 Log Koc: 6.849 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 = 1.934 (BCF = 85.95) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 1.26E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.011E+022 hours (4.213E+020 days) Half-Life from Model Lake : 1.103E+023 hours (4.596E+021 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 2.91e-010 0.549 1000 Water 9.36 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.658 1.3e+004 0 Persistence Time: 2.81e+003 hr
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