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(6-Bromo-1H-indol-3-yl)[5-(6-bromo-1H-indol-3-yl)-1H-imidazol-2-yl]methanone
C1=CC2=C(C=C1Br)NC=C2C3=CN=C(N3)C(=O)C4=CNC5=C4C=CC(=C5)Br
InChI=1S/C20H12Br2N4O/c21-10-1-3-12-14(7-23-16(12)5-10)18-9-25-20(26-18)19(27)15-8-24-17-6-11(22)2-4-13(15)17/h1-9,23-24H,(H,25,26)
RSGZGJXKRHURTQ-UHFFFAOYSA-N
CSID:9538652, http://www.chemspider.com/Chemical-Structure.9538652.html (accessed 02:52, Jul 2, 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) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 686.27 (Adapted Stein & Brown method) Melting Pt (deg C): 299.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.35E-016 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 0.004771 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.46E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.473E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -16.739 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.619 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3032 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8348 (months ) Biowin4 (Primary Survey Model) : 2.8200 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2030 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4147 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): 5.19E-011 Pa (3.89E-013 mm Hg) Log Koa (Koawin est ): 21.619 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.78E+004 Octanol/air (Koa) model: 1.02E+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 = 156.2776 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 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 : 2.37E+005 Log Koc: 5.375 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 = 2.218 (BCF = 165.1) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 4.46E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.888E+015 hours (1.204E+014 days) Half-Life from Model Lake : 3.151E+016 hours (1.313E+015 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 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 9.33e-006 1.64 1000 Water 6.6 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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