Try beta.chemspider
Methyl {4,8-dimethyl-2-oxo-7-[(pentamethylbenzyl)oxy]-2H-chromen-3-yl}acetate
Cc1c(c(c(c(c1C)C)COc2ccc3c(c(c(=O)oc3c2C)CC(=O)OC)C)C)C
InChI=1S/C26H30O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-30-23-10-9-20-18(6)21(11-24(27)29-8)26(28)31-25(20)19(23)7/h9-10H,11-12H2,1-8H3
CXWPSARVMFMNGN-UHFFFAOYSA-N
CSID:1409189, http://www.chemspider.com/Chemical-Structure.1409189.html (accessed 09:24, May 11, 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) = 5.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.73 (Adapted Stein & Brown method) Melting Pt (deg C): 231.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-011 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 0.02173 log Kow used: 5.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.031653 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.863E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.86 (KowWin est) Log Kaw used: -5.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8207 Biowin2 (Non-Linear Model) : 0.9903 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1629 (months ) Biowin4 (Primary Survey Model) : 3.3437 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3587 Biowin6 (MITI Non-Linear Model): 0.0507 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3034 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): 3.36E-007 Pa (2.52E-009 mm Hg) Log Koa (Koawin est ): 11.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93 Octanol/air (Koa) model: 0.158 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.927 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 390.1045 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.741 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.885E+004 Log Koc: 4.275 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 = 3.816 (BCF = 6547) log Kow used: 5.86 (estimated) Volatilization from Water: Henry LC: 2.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.361E+004 hours (1817 days) Half-Life from Model Lake : 4.759E+005 hours (1.983E+004 days) Removal In Wastewater Treatment: Total removal: 91.45 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.69 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 0.0036 0.269 1000 Water 3.54 1.44e+003 1000 Soil 39.5 2.88e+003 1000 Sediment 56.9 1.3e+004 0 Persistence Time: 3.54e+003 hr
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