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3-(1H-Benzimidazol-2-yl)-1-[3-(diethylamino)propyl]-1H-pyrrolo[2,3-b]quinoxalin-2-amine
CCN(CC)CCCn1c(c(c2c1nc3ccccc3n2)c4[nH]c5ccccc5n4)N
InChI=1S/C24H27N7/c1-3-30(4-2)14-9-15-31-22(25)20(23-27-17-11-6-7-12-18(17)28-23)21-24(31)29-19-13-8-5-10-16(19)26-21/h5-8,10-13H,3-4,9,14-15,25H2,1-2H3,(H,27,28)
HYAJKMWDLJHGDG-UHFFFAOYSA-N
CSID:4091798, http://www.chemspider.com/Chemical-Structure.4091798.html (accessed 03:09, May 10, 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) = 2.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.33 (Adapted Stein & Brown method) Melting Pt (deg C): 310.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.47E-017 (Modified Grain method) Subcooled liquid VP: 8.82E-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): 5.641 log Kow used: 2.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.429 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.276E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (KowWin est) Log Kaw used: -18.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.915 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1117 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8956 (months ) Biowin4 (Primary Survey Model) : 2.8547 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4470 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3092 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): 1.18E-011 Pa (8.82E-014 mm Hg) Log Koa (Koawin est ): 21.915 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+005 Octanol/air (Koa) model: 2.02E+009 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 = 296.9529 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.934 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 : 2.498E+006 Log Koc: 6.398 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 = 1.598 (BCF = 39.63) log Kow used: 2.98 (estimated) Volatilization from Water: Henry LC: 2.84E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.192E+017 hours (1.747E+016 days) Half-Life from Model Lake : 4.573E+018 hours (1.906E+017 days) Removal In Wastewater Treatment: Total removal: 5.52 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 3.55e-007 0.864 1000 Water 10.8 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 0.258 1.3e+004 0 Persistence Time: 2.67e+003 hr
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