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2-Amino-1-[(3H-indol-3-ylidenemethyl)amino]-N-(2-phenylethyl)-1H-pyrrolo[2,3-b]quinoxaline-3-carboxamide
NC1=C(C(=O)NCCC2C=CC=CC=2)C2=NC3C=CC=CC=3N=C2N1NC=C1C=NC2C=CC=CC1=2
InChI=1S/C28H23N7O/c29-26-24(28(36)30-15-14-18-8-2-1-3-9-18)25-27(34-23-13-7-6-12-22(23)33-25)35(26)32-17-19-16-31-21-11-5-4-10-20(19)21/h1-13,16-17,32H,14-15,29H2,(H,30,36)
WSBBUJZLKSOGGY-UHFFFAOYSA-N
CSID:5205154, http://www.chemspider.com/Chemical-Structure.5205154.html (accessed 21:16, Jun 5, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 755.74 (Adapted Stein & Brown method) Melting Pt (deg C): 332.06 (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): 0.3828 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82038 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 : 4.41E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.832E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -23.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6813 Biowin2 (Non-Linear Model) : 0.3647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9107 (months ) Biowin4 (Primary Survey Model) : 3.1979 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6085 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1619 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 ): 26.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.29E+006 Octanol/air (Koa) model: 7.31E+013 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 = 271.5966 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.355 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 : 4.113E+007 Log Koc: 7.614 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 = 1.402 (BCF = 25.22) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 4.41E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.889E+022 hours (1.204E+021 days) Half-Life from Model Lake : 3.152E+023 hours (1.313E+022 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 1.13e-010 0.643 1000 Water 12.4 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.169 1.3e+004 0 Persistence Time: 2.54e+003 hr
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