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6-(Hexyloxy)-2-(4-methoxyphenyl)-4H-chromen-4-one
CCCCCCOc1ccc2c(c1)c(=O)cc(o2)c3ccc(cc3)OC
InChI=1S/C22H24O4/c1-3-4-5-6-13-25-18-11-12-21-19(14-18)20(23)15-22(26-21)16-7-9-17(24-2)10-8-16/h7-12,14-15H,3-6,13H2,1-2H3
DJMFOKWOUUQHJO-UHFFFAOYSA-N
CSID:1675330, http://www.chemspider.com/Chemical-Structure.1675330.html (accessed 13:09, Jun 8, 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) = 6.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.18 (Adapted Stein & Brown method) Melting Pt (deg C): 191.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.68E-009 (Modified Grain method) Subcooled liquid VP: 2.06E-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): 0.03518 log Kow used: 6.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0023928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.21E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.851E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.13 (KowWin est) Log Kaw used: -7.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0908 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5218 (weeks-months) Biowin4 (Primary Survey Model) : 3.8175 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6787 Biowin6 (MITI Non-Linear Model): 0.5520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1102 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): 2.75E-005 Pa (2.06E-007 mm Hg) Log Koa (Koawin est ): 13.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.109 Octanol/air (Koa) model: 15.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.798 Mackay model : 0.897 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.5893 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.848 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.015E+004 Log Koc: 4.846 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 = 3.177 (BCF = 1502) log Kow used: 6.13 (estimated) Volatilization from Water: Henry LC: 5.21E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+006 hours (8.79E+004 days) Half-Life from Model Lake : 2.301E+007 hours (9.589E+005 days) Removal In Wastewater Treatment: Total removal: 92.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.86 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 0.00852 1.41 1000 Water 3.12 900 1000 Soil 42.5 1.8e+003 1000 Sediment 54.4 8.1e+003 0 Persistence Time: 3.14e+003 hr
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