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- Double-bond stereo
4-Methoxy-2-oxo-6-[(1E,7E,9E)-1,7,9-undecatrien-1-yl]-2H-pyran-3-carbaldehyde
C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)C=O)OC
InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+
KINNIEOBQSTCFI-JHHIBIJLSA-N
CSID:9923359, http://www.chemspider.com/Chemical-Structure.9923359.html (accessed 10:35, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.90 (Adapted Stein & Brown method) Melting Pt (deg C): 156.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-008 (Modified Grain method) Subcooled liquid VP: 8.26E-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): 38.38 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.908E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -5.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8235 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9832 (weeks ) Biowin4 (Primary Survey Model) : 4.0964 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8110 Biowin6 (MITI Non-Linear Model): 0.6975 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0143 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00011 Pa (8.26E-007 mm Hg) Log Koa (Koawin est ): 8.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0272 Octanol/air (Koa) model: 2.51E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.496 Mackay model : 0.685 Octanol/air (Koa) model: 0.00201 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 340.9318 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.588 Min Ozone Reaction: OVERALL Ozone Rate Constant = 37.404999 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.118 Min Fraction sorbed to airborne particulates (phi): 0.591 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 356.3 Log Koc: 2.552 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 = 1.546 (BCF = 35.16) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 1.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5118 hours (213.2 days) Half-Life from Model Lake : 5.598E+004 hours (2332 days) Removal In Wastewater Treatment: Total removal: 5.08 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 0.0387 0.372 1000 Water 25.7 360 1000 Soil 73.9 720 1000 Sediment 0.37 3.24e+003 0 Persistence Time: 457 hr
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