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2-(2-Methylphenyl)-1H-phenanthro[9,10-d]imidazole
Cc1ccccc1c2[nH]c3c4ccccc4c5ccccc5c3n2
InChI=1S/C22H16N2/c1-14-8-2-3-9-15(14)22-23-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)21(20)24-22/h2-13H,1H3,(H,23,24)
UWVQOVPKNIPJCA-UHFFFAOYSA-N
CSID:296229, http://www.chemspider.com/Chemical-Structure.296229.html (accessed 20:05, Jul 6, 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) = 5.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 585.28 (Adapted Stein & Brown method) Melting Pt (deg C): 252.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.95E-013 (Modified Grain method) Subcooled liquid VP: 1.78E-010 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): 0.007821 log Kow used: 5.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.96E-010 atm-m3/mole Group Method: 3.38E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.087E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.90 (KowWin est) Log Kaw used: -7.917 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0019 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6435 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6320 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0652 Biowin6 (MITI Non-Linear Model): 0.0097 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6808 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): 2.37E-008 Pa (1.78E-010 mm Hg) Log Koa (Koawin est ): 13.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 126 Octanol/air (Koa) model: 16.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.9314 E-12 cm3/molecule-sec Half-Life = 0.202 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.425 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 : 8.846E+005 Log Koc: 5.947 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 = 3.841 (BCF = 6940) log Kow used: 5.90 (estimated) Volatilization from Water: Henry LC: 2.96E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.474E+006 hours (1.447E+005 days) Half-Life from Model Lake : 3.789E+007 hours (1.579E+006 days) Removal In Wastewater Treatment: Total removal: 91.68 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.91 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 0.0197 4.85 1000 Water 1.68 4.32e+003 1000 Soil 52 8.64e+003 1000 Sediment 46.3 3.89e+004 0 Persistence Time: 9.18e+003 hr
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