Try beta.chemspider
- Charge
3-{4-Methyl-7-[(3-methyl-2-buten-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanoate
[O-]C(=O)CCC\1=C(\c2c(OC/1=O)cc(OC\C=C(/C)C)cc2)C
InChI=1S/C18H20O5/c1-11(2)8-9-22-13-4-5-14-12(3)15(6-7-17(19)20)18(21)23-16(14)10-13/h4-5,8,10H,6-7,9H2,1-3H3,(H,19,20)/p-1
WIEHVPPSXKBDJL-UHFFFAOYSA-M
CSID:5434576, http://www.chemspider.com/Chemical-Structure.5434576.html (accessed 02:12, May 15, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.87 (Adapted Stein & Brown method) Melting Pt (deg C): 200.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-010 (Modified Grain method) Subcooled liquid VP: 7E-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): 5.858 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.942E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -8.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9757 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9468 (weeks ) Biowin4 (Primary Survey Model) : 4.0830 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6714 Biowin6 (MITI Non-Linear Model): 0.5080 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8522 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): 9.33E-006 Pa (7E-008 mm Hg) Log Koa (Koawin est ): 13.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.321 Octanol/air (Koa) model: 3.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.8865 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.829 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 131.725006 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.528 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.3 Log Koc: 2.705 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 = 0.500 (BCF = 3.162) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 3.21E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.244E+007 hours (1.352E+006 days) Half-Life from Model Lake : 3.539E+008 hours (1.475E+007 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.00632 0.185 1000 Water 18 360 1000 Soil 78.1 720 1000 Sediment 3.88 3.24e+003 0 Persistence Time: 656 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight