Try beta.chemspider
3-Methylbutyl 2-{[3-(3-methylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}propanoate
Cc1cccc(c1)Oc2coc3cc(ccc3c2=O)OC(C)C(=O)OCCC(C)C
InChI=1S/C24H26O6/c1-15(2)10-11-27-24(26)17(4)29-19-8-9-20-21(13-19)28-14-22(23(20)25)30-18-7-5-6-16(3)12-18/h5-9,12-15,17H,10-11H2,1-4H3
OKIAHRKMCJOOEW-UHFFFAOYSA-N
CSID:2068371, http://www.chemspider.com/Chemical-Structure.2068371.html (accessed 14:48, Jun 16, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.16 (Adapted Stein & Brown method) Melting Pt (deg C): 210.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-010 (Modified Grain method) Subcooled liquid VP: 3.43E-008 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): 0.2016 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4627 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.66E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.778E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -6.720 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2250 Biowin2 (Non-Linear Model) : 0.0382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2595 (weeks-months) Biowin4 (Primary Survey Model) : 3.4514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2484 Biowin6 (MITI Non-Linear Model): 0.0350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2865 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): 4.57E-006 Pa (3.43E-008 mm Hg) Log Koa (Koawin est ): 11.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.656 Octanol/air (Koa) model: 0.0851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.96 Mackay model : 0.981 Octanol/air (Koa) model: 0.872 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.7709 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.435 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 198.2 Log Koc: 2.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.972E-001 L/mol-sec Kb Half-Life at pH 8: 16.135 days Kb Half-Life at pH 7: 161.355 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.012 (BCF = 1027) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 4.66E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.545E+005 hours (1.061E+004 days) Half-Life from Model Lake : 2.777E+006 hours (1.157E+005 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0249 0.733 1000 Water 12.9 900 1000 Soil 67.1 1.8e+003 1000 Sediment 20 8.1e+003 0 Persistence Time: 1.34e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight