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4-Methoxy-3-[(4-methylbenzyl)oxy]benzaldehyde
Cc1ccc(cc1)COc2cc(ccc2OC)C=O
InChI=1S/C16H16O3/c1-12-3-5-13(6-4-12)11-19-16-9-14(10-17)7-8-15(16)18-2/h3-10H,11H2,1-2H3
CXWWQRDCJDZEGG-UHFFFAOYSA-N
CSID:496106, http://www.chemspider.com/Chemical-Structure.496106.html (accessed 18:18, Apr 23, 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) = 3.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.58 (Adapted Stein & Brown method) Melting Pt (deg C): 126.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-006 (Modified Grain method) Subcooled liquid VP: 4.27E-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): 18.02 log Kow used: 3.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-009 atm-m3/mole Group Method: 2.56E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.767E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.61 (KowWin est) Log Kaw used: -6.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.376 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2286 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4640 (weeks-months) Biowin4 (Primary Survey Model) : 3.7603 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7952 Biowin6 (MITI Non-Linear Model): 0.8261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1880 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): 0.00569 Pa (4.27E-005 mm Hg) Log Koa (Koawin est ): 10.376 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000527 Octanol/air (Koa) model: 0.00583 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0187 Mackay model : 0.0404 Octanol/air (Koa) model: 0.318 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1775 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.276 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0296 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1101 Log Koc: 3.042 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 = 2.080 (BCF = 120.2) log Kow used: 3.61 (estimated) Volatilization from Water: Henry LC: 2.56E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3663 hours (152.6 days) Half-Life from Model Lake : 4.009E+004 hours (1671 days) Removal In Wastewater Treatment: Total removal: 15.80 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.58 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 0.234 6.55 1000 Water 17.1 900 1000 Soil 81.1 1.8e+003 1000 Sediment 1.6 8.1e+003 0 Persistence Time: 1.13e+003 hr
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