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1-(9-Ethyl-9H-carbazol-3-yl)-2-(4-methylphenyl)-1H-imidazo[4,5-b]quinoxaline
CCn1c2ccccc2c3c1ccc(c3)n4c5c(nc6ccccc6n5)nc4c7ccc(cc7)C
InChI=1S/C30H23N5/c1-3-34-26-11-7-4-8-22(26)23-18-21(16-17-27(23)34)35-29(20-14-12-19(2)13-15-20)33-28-30(35)32-25-10-6-5-9-24(25)31-28/h4-18H,3H2,1-2H3
WJMVULMYCRUCOR-UHFFFAOYSA-N
CSID:1453910, http://www.chemspider.com/Chemical-Structure.1453910.html (accessed 01:24, May 22, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 715.26 (Adapted Stein & Brown method) Melting Pt (deg C): 313.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-017 (Modified Grain method) Subcooled liquid VP: 6.5E-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): 0.0001817 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.238E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -15.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.117 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3810 Biowin2 (Non-Linear Model) : 0.0062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8672 (months ) Biowin4 (Primary Survey Model) : 2.8368 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5074 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0956 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): 8.67E-012 Pa (6.5E-014 mm Hg) Log Koa (Koawin est ): 22.117 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.46E+005 Octanol/air (Koa) model: 3.21E+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 = 205.6659 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.624 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 : 8.746E+006 Log Koc: 6.942 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 = 4.513 (BCF = 3.256e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 1.1E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.134E+014 hours (4.723E+012 days) Half-Life from Model Lake : 1.237E+015 hours (5.152E+013 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.000787 1.25 1000 Water 1.41 1.44e+003 1000 Soil 43 2.88e+003 1000 Sediment 55.6 1.3e+004 0 Persistence Time: 5.9e+003 hr
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