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3-Methoxy-4-{3-[4-methyl-2-(2-methyl-2-propanyl)phenoxy]propoxy}benzaldehyde
Cc1ccc(c(c1)C(C)(C)C)OCCCOc2ccc(cc2OC)C=O
InChI=1S/C22H28O4/c1-16-7-9-19(18(13-16)22(2,3)4)25-11-6-12-26-20-10-8-17(15-23)14-21(20)24-5/h7-10,13-15H,6,11-12H2,1-5H3
RRTJZEAVNCLGHR-UHFFFAOYSA-N
CSID:1707989, http://www.chemspider.com/Chemical-Structure.1707989.html (accessed 21:48, May 15, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.65 (Adapted Stein & Brown method) Melting Pt (deg C): 170.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-008 (Modified Grain method) Subcooled liquid VP: 8.38E-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): 0.03968 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0099933 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-009 atm-m3/mole Group Method: 1.14E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.097E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -7.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.420 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1289 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9724 (months ) Biowin4 (Primary Survey Model) : 3.5395 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9570 Biowin6 (MITI Non-Linear Model): 0.8507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0262 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): 0.000112 Pa (8.38E-007 mm Hg) Log Koa (Koawin est ): 13.420 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0268 Octanol/air (Koa) model: 6.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.492 Mackay model : 0.682 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 75.3816 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.703 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.587 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.032E+004 Log Koc: 4.702 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 = 3.947 (BCF = 8860) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 971.6 hours (40.48 days) Half-Life from Model Lake : 1.076E+004 hours (448.2 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0369 3.41 1000 Water 2.85 1.44e+003 1000 Soil 37.8 2.88e+003 1000 Sediment 59.3 1.3e+004 0 Persistence Time: 3.91e+003 hr
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