Try beta.chemspider
3-(1,3-Benzodioxol-5-yl)-2-ethyl-4-oxo-6-propyl-4H-chromen-7-yl propionate
CCCc1cc2c(cc1OC(=O)CC)oc(c(c2=O)c3ccc4c(c3)OCO4)CC
InChI=1S/C24H24O6/c1-4-7-14-10-16-20(12-19(14)30-22(25)6-3)29-17(5-2)23(24(16)26)15-8-9-18-21(11-15)28-13-27-18/h8-12H,4-7,13H2,1-3H3
QQIKQFQFMCDRLW-UHFFFAOYSA-N
CSID:852773, http://www.chemspider.com/Chemical-Structure.852773.html (accessed 04:52, Jul 8, 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) = 4.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.84 (Adapted Stein & Brown method) Melting Pt (deg C): 221.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.75E-011 (Modified Grain method) Subcooled liquid VP: 8.61E-009 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): 0.1993 log Kow used: 4.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22028 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 : 7.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.820E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.84 (KowWin est) Log Kaw used: -7.511 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2260 Biowin2 (Non-Linear Model) : 0.0392 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2640 (weeks-months) Biowin4 (Primary Survey Model) : 3.4543 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3051 Biowin6 (MITI Non-Linear Model): 0.0434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5344 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): 1.15E-006 Pa (8.61E-009 mm Hg) Log Koa (Koawin est ): 12.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61 Octanol/air (Koa) model: 0.551 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 297.0606 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.924 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 259.6 Log Koc: 2.414 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.023E+000 L/mol-sec Kb Half-Life at pH 8: 1.332 days Kb Half-Life at pH 7: 13.319 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.187 (BCF = 154) log Kow used: 4.84 (estimated) Volatilization from Water: Henry LC: 7.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.569E+006 hours (6.539E+004 days) Half-Life from Model Lake : 1.712E+007 hours (7.133E+005 days) Removal In Wastewater Treatment: Total removal: 72.00 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.36 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 0.0217 0.644 1000 Water 12.8 900 1000 Soil 66.6 1.8e+003 1000 Sediment 20.6 8.1e+003 0 Persistence Time: 1.35e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight