Try beta.chemspider
Methyl [(4-butyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
CCCCc1cc(=O)oc2c1ccc(c2C)OCC(=O)OC
InChI=1S/C17H20O5/c1-4-5-6-12-9-15(18)22-17-11(2)14(8-7-13(12)17)21-10-16(19)20-3/h7-9H,4-6,10H2,1-3H3
PFJUWTMUQVMBKG-UHFFFAOYSA-N
CSID:1623609, http://www.chemspider.com/Chemical-Structure.1623609.html (accessed 06:57, Apr 24, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.19 (Adapted Stein & Brown method) Melting Pt (deg C): 156.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.63E-008 (Modified Grain method) Subcooled liquid VP: 1.7E-006 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): 7.981 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.828E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -5.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.641 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2460 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9724 (weeks ) Biowin4 (Primary Survey Model) : 4.1442 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9520 Biowin6 (MITI Non-Linear Model): 0.9078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3487 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): 0.000227 Pa (1.7E-006 mm Hg) Log Koa (Koawin est ): 9.641 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 0.00107 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.323 Mackay model : 0.514 Octanol/air (Koa) model: 0.0791 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.9727 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.071 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 951.8 Log Koc: 2.979 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 = 2.151 (BCF = 141.5) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 2.8E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.648E+004 hours (1520 days) Half-Life from Model Lake : 3.981E+005 hours (1.659E+004 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.112 1.36 1000 Water 22.9 360 1000 Soil 75.5 720 1000 Sediment 1.54 3.24e+003 0 Persistence Time: 504 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight