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6,7,9,10,17,18,20,21-Octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine-2,13-dicarbaldehyde
c1cc2c(cc1C=O)OCCOCCOc3ccc(cc3OCCOCCO2)C=O
InChI=1S/C22H24O8/c23-15-17-1-3-19-21(13-17)29-11-7-26-6-10-28-20-4-2-18(16-24)14-22(20)30-12-8-25-5-9-27-19/h1-4,13-16H,5-12H2
QYPDFOYBOVJVFU-UHFFFAOYSA-N
CSID:4346332, http://www.chemspider.com/Chemical-Structure.4346332.html (accessed 19:38, Jul 27, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.96 (Adapted Stein & Brown method) Melting Pt (deg C): 236.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.21E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-009 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): 0.8566 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 413.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.24E-018 atm-m3/mole Group Method: 7.05E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.612E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -15.761 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9515 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0737 (months ) Biowin4 (Primary Survey Model) : 3.9292 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2870 Biowin6 (MITI Non-Linear Model): 0.9754 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2539 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 18.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 7.78E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.6883 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 188.8 Log Koc: 2.276 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 = 1.411 (BCF = 25.76) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 7.05E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.695E+012 hours (7.061E+010 days) Half-Life from Model Lake : 1.849E+013 hours (7.703E+011 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 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 3.83e-006 2.36 1000 Water 12.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 0.171 1.3e+004 0 Persistence Time: 2.54e+003 hr
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