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6-(Methoxymethyl)benzo[pqr]tetraphene
COCc1c2ccccc2c3ccc4cccc5c4c3c1cc5
InChI=1S/C22H16O/c1-23-13-20-17-8-3-2-7-16(17)18-11-9-14-5-4-6-15-10-12-19(20)22(18)21(14)15/h2-12H,13H2,1H3
QLNCPROMPVFEQG-UHFFFAOYSA-N
CSID:4955743, http://www.chemspider.com/Chemical-Structure.4955743.html (accessed 02:51, 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) = 5.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.01 (Adapted Stein & Brown method) Melting Pt (deg C): 192.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-009 (Modified Grain method) Subcooled liquid VP: 9.83E-008 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): 0.009322 log Kow used: 5.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-008 atm-m3/mole Group Method: 2.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.195E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.89 (KowWin est) Log Kaw used: -6.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.257 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3982 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7362 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7082 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1330 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5578 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): 1.31E-005 Pa (9.83E-008 mm Hg) Log Koa (Koawin est ): 12.257 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.229 Octanol/air (Koa) model: 0.444 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.892 Mackay model : 0.948 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.7694 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.982 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.575E+005 Log Koc: 5.411 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 = 3.836 (BCF = 6854) log Kow used: 5.89 (estimated) Volatilization from Water: Henry LC: 2.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.114E+006 hours (1.714E+005 days) Half-Life from Model Lake : 4.488E+007 hours (1.87E+006 days) Removal In Wastewater Treatment: Total removal: 91.62 percent Total biodegradation: 0.77 percent Total sludge adsorption: 90.86 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 0.00248 1.96 1000 Water 1.44 4.32e+003 1000 Soil 59.4 8.64e+003 1000 Sediment 39.1 3.89e+004 0 Persistence Time: 1.13e+004 hr
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