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6-[2-(2-Benzyl-1H-benzimidazol-1-yl)ethyl]-6H-indolo[2,3-b]quinoxaline
c1ccc(cc1)Cc2nc3ccccc3n2CCn4c5ccccc5c6c4nc7ccccc7n6
InChI=1S/C30H23N5/c1-2-10-21(11-3-1)20-28-31-25-15-7-9-17-27(25)34(28)18-19-35-26-16-8-4-12-22(26)29-30(35)33-24-14-6-5-13-23(24)32-29/h1-17H,18-20H2
AUWBCOBGPIUBOJ-UHFFFAOYSA-N
CSID:3676216, http://www.chemspider.com/Chemical-Structure.3676216.html (accessed 22:05, May 21, 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) = 7.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.15 (Adapted Stein & Brown method) Melting Pt (deg C): 303.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.85E-016 (Modified Grain method) Subcooled liquid VP: 2.4E-013 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): 4.206e-005 log Kow used: 7.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00072931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.625E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.51 (KowWin est) Log Kaw used: -12.691 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.201 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5091 Biowin2 (Non-Linear Model) : 0.0363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8892 (months ) Biowin4 (Primary Survey Model) : 2.8417 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5392 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7127 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): 3.2E-011 Pa (2.4E-013 mm Hg) Log Koa (Koawin est ): 20.201 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+004 Octanol/air (Koa) model: 3.9E+007 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 = 236.4895 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.543 Hrs 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 : 1.039E+007 Log Koc: 7.017 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 = 4.106 (BCF = 1.276e+004) log Kow used: 7.51 (estimated) Volatilization from Water: Henry LC: 4.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.504E+011 hours (1.043E+010 days) Half-Life from Model Lake : 2.731E+012 hours (1.138E+011 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0094 1.09 1000 Water 1.41 1.44e+003 1000 Soil 31.8 2.88e+003 1000 Sediment 66.8 1.3e+004 0 Persistence Time: 4.82e+003 hr
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