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4-Methoxy-3-[(4-methoxyphenoxy)methyl]benzaldehyde
COc1ccc(cc1)OCc2cc(ccc2OC)C=O
InChI=1S/C16H16O4/c1-18-14-4-6-15(7-5-14)20-11-13-9-12(10-17)3-8-16(13)19-2/h3-10H,11H2,1-2H3
ZKUGDTDKDWQEME-UHFFFAOYSA-N
CSID:513653, http://www.chemspider.com/Chemical-Structure.513653.html (accessed 00:03, May 10, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 382.63 (Adapted Stein & Brown method) Melting Pt (deg C): 131.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-006 (Modified Grain method) Subcooled liquid VP: 2.19E-005 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): 13.26 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.0354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.24E-010 atm-m3/mole Group Method: 1.94E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.080E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -8.038 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.698 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2983 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4454 (weeks-months) Biowin4 (Primary Survey Model) : 3.8829 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9018 Biowin6 (MITI Non-Linear Model): 0.8939 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6582 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): 0.00292 Pa (2.19E-005 mm Hg) Log Koa (Koawin est ): 11.698 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00103 Octanol/air (Koa) model: 0.122 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0358 Mackay model : 0.0759 Octanol/air (Koa) model: 0.907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4632 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.494 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0559 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2127 Log Koc: 3.328 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 = 2.119 (BCF = 131.4) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 1.94E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4982 hours (207.6 days) Half-Life from Model Lake : 5.448E+004 hours (2270 days) Removal In Wastewater Treatment: Total removal: 17.22 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.18 4.99 1000 Water 16.9 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.79 8.1e+003 0 Persistence Time: 1.13e+003 hr
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