Try beta.chemspider
Pentacyclo[6.6.6.0~2,7~.0~9,14~.0~15,20~]icosa-2,4,6,9,11,13,15,17,19-nonaene-3,10-dicarbaldehyde
c1ccc2c(c1)C3c4cccc(c4C2c5c3c(ccc5)C=O)C=O
InChI=1S/C22H14O2/c23-11-13-5-4-10-18-19(13)21-15-7-1-2-8-16(15)22(18)20-14(12-24)6-3-9-17(20)21/h1-12,21-22H
SAXUUZKIYGOXMA-UHFFFAOYSA-N
CSID:3799595, http://www.chemspider.com/Chemical-Structure.3799595.html (accessed 09:26, May 13, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.72 (Adapted Stein & Brown method) Melting Pt (deg C): 191.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5E-009 (Modified Grain method) Subcooled liquid VP: 2.82E-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): 0.1748 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020617 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.168E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -8.836 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2784 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4083 (weeks-months) Biowin4 (Primary Survey Model) : 3.6562 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6743 Biowin6 (MITI Non-Linear Model): 0.6856 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0358 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): 3.76E-005 Pa (2.82E-007 mm Hg) Log Koa (Koawin est ): 13.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0798 Octanol/air (Koa) model: 3.36 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.865 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.8499 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.627 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.331E+004 Log Koc: 4.523 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 = 2.614 (BCF = 411.6) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 3.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.889E+007 hours (1.204E+006 days) Half-Life from Model Lake : 3.152E+008 hours (1.313E+007 days) Removal In Wastewater Treatment: Total removal: 45.27 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.83 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 0.00125 5.26 1000 Water 10.5 900 1000 Soil 84.5 1.8e+003 1000 Sediment 4.98 8.1e+003 0 Persistence Time: 1.93e+003 hr
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