Try beta.chemspider
6,6',6''-Benzene-1,2,4-triyltriazulene
c2cc1cccc1ccc2c7cc(c4ccc3cccc3cc4)ccc7c6ccc5cccc5cc6
InChI=1S/C36H24/c1-4-25-10-12-31(13-11-26(25)5-1)34-22-23-35(32-18-14-27-6-2-7-28(27)15-19-32)36(24-34)33-20-16-29-8-3-9-30(29)17-21-33/h1-24H
XWRKMLAEBGGPBY-UHFFFAOYSA-N
CSID:9256120, http://www.chemspider.com/Chemical-Structure.9256120.html (accessed 04:51, 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) = 11.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.27 (Adapted Stein & Brown method) Melting Pt (deg C): 256.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.32E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 2.263e-007 log Kow used: 11.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.1335e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.814E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.45 (KowWin est) Log Kaw used: -2.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5302 Biowin2 (Non-Linear Model) : 0.0300 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1902 (months ) Biowin4 (Primary Survey Model) : 3.1890 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4916 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9942 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.1375 BioHC Half-Life (days) : 137.2460 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 13.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 8.99 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 = 509.0947 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.127 Min Ozone Reaction: OVERALL Ozone Rate Constant = 20.774998 E-17 cm3/molecule-sec Half-Life = 0.055 Days (at 7E11 mol/cm3) Half-Life = 1.324 Hrs 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 : 1E+010 Log Koc: 10.096 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 = 0.500 (BCF = 3.162) log Kow used: 11.45 (estimated) Volatilization from Water: Henry LC: 0.000188 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.835 hours Half-Life from Model Lake : 275.6 hours (11.48 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00366 0.365 1000 Water 1.39 1.44e+003 1000 Soil 29.9 2.88e+003 1000 Sediment 68.7 1.3e+004 0 Persistence Time: 4.7e+003 hr
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