Try beta.chemspider
Butyl [(2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetate
CCCCOC(=O)COc1ccc2c(cc(=O)oc2c1)CCC
InChI=1S/C18H22O5/c1-3-5-9-21-18(20)12-22-14-7-8-15-13(6-4-2)10-17(19)23-16(15)11-14/h7-8,10-11H,3-6,9,12H2,1-2H3
KFKUTLAVHYBYPZ-UHFFFAOYSA-N
CSID:1306210, http://www.chemspider.com/Chemical-Structure.1306210.html (accessed 20:18, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.80 (Adapted Stein & Brown method) Melting Pt (deg C): 167.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-008 (Modified Grain method) Subcooled liquid VP: 8.8E-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): 2.806 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.75912 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.434E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -5.737 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1847 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0162 (weeks ) Biowin4 (Primary Survey Model) : 4.1925 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9758 Biowin6 (MITI Non-Linear Model): 0.9279 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6771 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): 0.000117 Pa (8.8E-007 mm Hg) Log Koa (Koawin est ): 9.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0256 Octanol/air (Koa) model: 0.00185 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.48 Mackay model : 0.672 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.0640 E-12 cm3/molecule-sec Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.137 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): 0.576 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1918 Log Koc: 3.283 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 = 2.486 (BCF = 305.9) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 4.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.332E+004 hours (971.7 days) Half-Life from Model Lake : 2.546E+005 hours (1.061E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.119 1.37 1000 Water 22.6 360 1000 Soil 73.4 720 1000 Sediment 3.9 3.24e+003 0 Persistence Time: 503 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight