Try beta.chemspider
Methyl {4-methyl-2-oxo-7-[(pentamethylbenzyl)oxy]-2H-chromen-3-yl}acetate
Cc1c(c(c(c(c1C)C)COc2ccc3c(c(c(=O)oc3c2)CC(=O)OC)C)C)C
InChI=1S/C25H28O5/c1-13-14(2)16(4)22(17(5)15(13)3)12-29-19-8-9-20-18(6)21(11-24(26)28-7)25(27)30-23(20)10-19/h8-10H,11-12H2,1-7H3
LJACDNPYTOSEGL-UHFFFAOYSA-N
CSID:1385760, http://www.chemspider.com/Chemical-Structure.1385760.html (accessed 04:18, Apr 24, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 530.12 (Adapted Stein & Brown method) Melting Pt (deg C): 226.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-011 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 0.07798 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064125 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 : 1.76E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.226E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -6.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.463 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8274 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1939 (months ) Biowin4 (Primary Survey Model) : 3.3639 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4062 Biowin6 (MITI Non-Linear Model): 0.0747 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2974 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): 6.28E-007 Pa (4.71E-009 mm Hg) Log Koa (Koawin est ): 11.463 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.78 Octanol/air (Koa) model: 0.0713 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 0.851 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 324.2210 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.753 Min Ozone Reaction: OVERALL Ozone Rate Constant = 38.272499 E-17 cm3/molecule-sec Half-Life = 0.030 Days (at 7E11 mol/cm3) Half-Life = 43.118 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.117E+004 Log Koc: 4.048 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 = 3.395 (BCF = 2481) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 1.76E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.724E+004 hours (2802 days) Half-Life from Model Lake : 7.337E+005 hours (3.057E+004 days) Removal In Wastewater Treatment: Total removal: 85.55 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 0.00676 0.377 1000 Water 6.63 1.44e+003 1000 Soil 53.6 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 2.62e+003 hr
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