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4-{2-[4-(Benzyloxy)phenoxy]ethoxy}benzaldehyde
c1ccc(cc1)COc2ccc(cc2)OCCOc3ccc(cc3)C=O
InChI=1S/C22H20O4/c23-16-18-6-8-20(9-7-18)24-14-15-25-21-10-12-22(13-11-21)26-17-19-4-2-1-3-5-19/h1-13,16H,14-15,17H2
BOWAXMHWUNJGLB-UHFFFAOYSA-N
CSID:17929328, http://www.chemspider.com/Chemical-Structure.17929328.html (accessed 12:45, May 11, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.79 (Adapted Stein & Brown method) Melting Pt (deg C): 182.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.27E-009 (Modified Grain method) Subcooled liquid VP: 1.88E-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): 0.1841 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.023035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-011 atm-m3/mole Group Method: 4.45E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.063E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -9.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3901 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2992 (weeks-months) Biowin4 (Primary Survey Model) : 3.7780 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8227 Biowin6 (MITI Non-Linear Model): 0.8139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5149 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): 2.51E-005 Pa (1.88E-007 mm Hg) Log Koa (Koawin est ): 14.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.12 Octanol/air (Koa) model: 56.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.812 Mackay model : 0.905 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.1186 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.912 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.859 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.111E+004 Log Koc: 4.960 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 = 3.390 (BCF = 2457) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 4.45E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.456E+005 hours (1.023E+004 days) Half-Life from Model Lake : 2.679E+006 hours (1.116E+005 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0565 3.83 1000 Water 7.81 900 1000 Soil 57.8 1.8e+003 1000 Sediment 34.3 8.1e+003 0 Persistence Time: 1.98e+003 hr
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