Try beta.chemspider
Propyl 4-({7-[(3-methyl-2-buten-1-yl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
CCCOC(=O)c1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC=C(C)C
InChI=1S/C24H24O6/c1-4-12-28-24(26)17-5-7-18(8-6-17)30-22-15-29-21-14-19(27-13-11-16(2)3)9-10-20(21)23(22)25/h5-11,14-15H,4,12-13H2,1-3H3
NZBPAJMBGVZIQZ-UHFFFAOYSA-N
CSID:1391075, http://www.chemspider.com/Chemical-Structure.1391075.html (accessed 05:31, 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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.97 (Adapted Stein & Brown method) Melting Pt (deg C): 219.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-011 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.03364 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014693 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 : 4.25E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.527E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -7.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1298 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2399 (months ) Biowin4 (Primary Survey Model) : 3.6965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7635 Biowin6 (MITI Non-Linear Model): 0.5564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1743 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): 1.53E-006 Pa (1.15E-008 mm Hg) Log Koa (Koawin est ): 13.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96 Octanol/air (Koa) model: 7.94 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 326.4386 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.591 Min Ozone Reaction: OVERALL Ozone Rate Constant = 47.375000 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.834 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.995E+004 Log Koc: 4.476 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.363E-002 L/mol-sec Kb Half-Life at pH 8: 238.552 days Kb Half-Life at pH 7: 6.531 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.884 (BCF = 765.8) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 4.25E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.784E+006 hours (1.16E+005 days) Half-Life from Model Lake : 3.037E+007 hours (1.266E+006 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.00454 0.334 1000 Water 4 1.44e+003 1000 Soil 42.2 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 3.39e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight