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4-Butyl-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one
CCCCc1cc(=O)oc2c1ccc(c2)OCc3cc(c(c(c3)OC)OC)OC
InChI=1S/C23H26O6/c1-5-6-7-16-12-22(24)29-19-13-17(8-9-18(16)19)28-14-15-10-20(25-2)23(27-4)21(11-15)26-3/h8-13H,5-7,14H2,1-4H3
DCKFXGCCDGMERR-UHFFFAOYSA-N
CSID:1288105, http://www.chemspider.com/Chemical-Structure.1288105.html (accessed 15:13, May 17, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.32 (Adapted Stein & Brown method) Melting Pt (deg C): 223.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-011 (Modified Grain method) Subcooled liquid VP: 7.45E-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): 0.2334 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0039434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.269E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -8.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3681 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5247 (weeks-months) Biowin4 (Primary Survey Model) : 4.0794 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7929 Biowin6 (MITI Non-Linear Model): 0.6526 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6039 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): 9.93E-007 Pa (7.45E-009 mm Hg) Log Koa (Koawin est ): 13.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: 16.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.4792 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.303E+005 Log Koc: 5.519 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 = 3.021 (BCF = 1051) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 2.52E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.638E+007 hours (1.932E+006 days) Half-Life from Model Lake : 5.059E+008 hours (2.108E+007 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 0.013 0.694 1000 Water 11.1 900 1000 Soil 71.4 1.8e+003 1000 Sediment 17.5 8.1e+003 0 Persistence Time: 1.61e+003 hr
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