Try beta.chemspider
6-Bromo-3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-indole
c1ccc2c(c1)c(c[nH]2)c3cnc([nH]3)c4c[nH]c5c4ccc(c5)Br
InChI=1S/C19H13BrN4/c20-11-5-6-13-15(9-22-17(13)7-11)19-23-10-18(24-19)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22H,(H,23,24)
XSZLSJCZRNPIOM-UHFFFAOYSA-N
CSID:401853, http://www.chemspider.com/Chemical-Structure.401853.html (accessed 19:39, May 8, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 635.38 (Adapted Stein & Brown method) Melting Pt (deg C): 275.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-014 (Modified Grain method) Subcooled liquid VP: 8.7E-012 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): 0.0387 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14043 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-016 atm-m3/mole Group Method: 3.15E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.911E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -14.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4576 Biowin2 (Non-Linear Model) : 0.0175 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2295 (months ) Biowin4 (Primary Survey Model) : 3.1500 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1612 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1182 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): 1.16E-009 Pa (8.7E-012 mm Hg) Log Koa (Koawin est ): 18.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E+003 Octanol/air (Koa) model: 1E+006 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 = 244.6789 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 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 : 8.489E+005 Log Koc: 5.929 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 = 2.842 (BCF = 695.3) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 2.38E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.778E+012 hours (1.991E+011 days) Half-Life from Model Lake : 5.212E+013 hours (2.172E+012 days) Removal In Wastewater Treatment: Total removal: 61.17 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.61 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 0.000204 1.05 1000 Water 7.47 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 9.29 1.3e+004 0 Persistence Time: 3.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight