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5,6,11,12,17,18-Hexadehydrotribenzo[a,e,i][12]annulene
c1ccc2c(c1)C#Cc3ccccc3C#Cc4ccccc4C#C2
InChI=1S/C24H12/c1-2-8-20-15-16-22-10-5-6-12-24(22)18-17-23-11-4-3-9-21(23)14-13-19(20)7-1/h1-12H
FYTAWGCRZIWNOV-UHFFFAOYSA-N
CSID:122099, http://www.chemspider.com/Chemical-Structure.122099.html (accessed 23:15, Apr 25, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.77 (Adapted Stein & Brown method) Melting Pt (deg C): 190.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.28E-009 (Modified Grain method) Subcooled liquid VP: 4.44E-007 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): 0.003789 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00057438 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.636E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -5.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6046 Biowin2 (Non-Linear Model) : 0.2216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5354 (weeks-months) Biowin4 (Primary Survey Model) : 3.4144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0828 Biowin6 (MITI Non-Linear Model): 0.0090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3091 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.0293 BioHC Half-Life (days) : 1069.7697 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.92E-005 Pa (4.44E-007 mm Hg) Log Koa (Koawin est ): 12.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0507 Octanol/air (Koa) model: 0.405 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.647 Mackay model : 0.802 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.5049 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.556 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.296000 E-17 cm3/molecule-sec Half-Life = 0.884 Days (at 7E11 mol/cm3) Half-Life = 21.222 Hrs Fraction sorbed to airborne particulates (phi): 0.724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.918E+006 Log Koc: 6.950 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 = 4.167 (BCF = 1.471e+004) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 3.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.273E+004 hours (1364 days) Half-Life from Model Lake : 3.572E+005 hours (1.489E+004 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.0376 2.71 1000 Water 2.93 900 1000 Soil 34.2 1.8e+003 1000 Sediment 62.8 8.1e+003 0 Persistence Time: 2.86e+003 hr
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