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3-[4-Ethyl-2-(2-methyl-2-propanyl)phenoxy]-5-methoxy-4-(pentyloxy)benzaldehyde
O=Cc2cc(Oc1ccc(cc1C(C)(C)C)CC)c(OCCCCC)c(OC)c2
InChI=1S/C25H34O4/c1-7-9-10-13-28-24-22(27-6)15-19(17-26)16-23(24)29-21-12-11-18(8-2)14-20(21)25(3,4)5/h11-12,14-17H,7-10,13H2,1-6H3
HMILOUYMOFFTMV-UHFFFAOYSA-N
CSID:5481378, http://www.chemspider.com/Chemical-Structure.5481378.html (accessed 04:29, Apr 26, 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) = 7.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.46 (Adapted Stein & Brown method) Melting Pt (deg C): 196.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 0.001269 log Kow used: 7.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037056 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-008 atm-m3/mole Group Method: 1.34E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.438E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.48 (KowWin est) Log Kaw used: -6.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.786 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2173 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1778 (months ) Biowin4 (Primary Survey Model) : 3.7478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7767 Biowin6 (MITI Non-Linear Model): 0.6086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1317 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 13.786 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.5518 E-12 cm3/molecule-sec Half-Life = 0.158 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.900 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.106E+005 Log Koc: 5.492 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 = 4.147 (BCF = 1.402e+004) log Kow used: 7.48 (estimated) Volatilization from Water: Henry LC: 1.34E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 89.26 hours (3.719 days) Half-Life from Model Lake : 1141 hours (47.55 days) Removal In Wastewater Treatment: Total removal: 93.97 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.19 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 0.0315 3.8 1000 Water 1.41 1.44e+003 1000 Soil 31.9 2.88e+003 1000 Sediment 66.6 1.3e+004 0 Persistence Time: 4.82e+003 hr
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