Try beta.chemspider
2-Ethoxyethyl 2-[(6-methyl-4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl)oxy]propanoate
CCOCCOC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCC3
InChI=1S/C20H24O6/c1-4-23-10-11-24-19(21)13(3)25-17-9-8-15-14-6-5-7-16(14)20(22)26-18(15)12(17)2/h8-9,13H,4-7,10-11H2,1-3H3
IBFLEOOTIUIXIV-UHFFFAOYSA-N
CSID:2071288, http://www.chemspider.com/Chemical-Structure.2071288.html (accessed 01:57, Apr 27, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.40 (Adapted Stein & Brown method) Melting Pt (deg C): 188.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-009 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 6.098 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9352 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.053E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -7.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.360 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7635 Biowin2 (Non-Linear Model) : 0.9957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5415 (weeks-months) Biowin4 (Primary Survey Model) : 3.7845 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7396 Biowin6 (MITI Non-Linear Model): 0.6712 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0691 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): 1.81E-005 Pa (1.36E-007 mm Hg) Log Koa (Koawin est ): 11.360 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.165 Octanol/air (Koa) model: 0.0562 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.857 Mackay model : 0.93 Octanol/air (Koa) model: 0.818 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.9259 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.893 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 380.4 Log Koc: 2.580 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 = 1.954 (BCF = 90.01) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 3.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.693E+006 hours (1.539E+005 days) Half-Life from Model Lake : 4.028E+007 hours (1.679E+006 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.0011 0.0254 1000 Water 17.9 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight