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4-Butyl-7-[(2,3,5,6-tetramethylbenzyl)oxy]-2H-chromen-2-one
CCCCc1cc(=O)oc2c1ccc(c2)OCc3c(c(cc(c3C)C)C)C
InChI=1S/C24H28O3/c1-6-7-8-19-12-24(25)27-23-13-20(9-10-21(19)23)26-14-22-17(4)15(2)11-16(3)18(22)5/h9-13H,6-8,14H2,1-5H3
YLAFHRCKYGHFAB-UHFFFAOYSA-N
CSID:1747185, http://www.chemspider.com/Chemical-Structure.1747185.html (accessed 11:53, Apr 23, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.34 (Adapted Stein & Brown method) Melting Pt (deg C): 203.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.28E-010 (Modified Grain method) Subcooled liquid VP: 4.04E-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): 0.028 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0090026 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.044E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -3.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.548 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7280 Biowin2 (Non-Linear Model) : 0.9331 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5242 (weeks-months) Biowin4 (Primary Survey Model) : 3.5360 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2648 Biowin6 (MITI Non-Linear Model): 0.0469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4526 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): 5.39E-006 Pa (4.04E-008 mm Hg) Log Koa (Koawin est ): 9.548 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.557 Octanol/air (Koa) model: 0.000867 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.0649 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 299.4562 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.717 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.315001 E-17 cm3/molecule-sec Half-Life = 0.123 Days (at 7E11 mol/cm3) Half-Life = 2.953 Hrs Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.93E+004 Log Koc: 4.693 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 = 4.040 (BCF = 1.096e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 113.7 hours (4.739 days) Half-Life from Model Lake : 1401 hours (58.36 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.95 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.012 0.664 1000 Water 3.46 900 1000 Soil 34.1 1.8e+003 1000 Sediment 62.4 8.1e+003 0 Persistence Time: 2.6e+003 hr
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