[(4-Butyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetic acid
O=C(O)COc2cc3OC(CCc3c1OC(=O)\C=C(/c12)CCCC)(C)C
InChI=1S/C20H24O6/c1-4-5-6-12-9-17(23)25-19-13-7-8-20(2,3)26-14(13)10-15(18(12)19)24-11-16(21)22/h9-10H,4-8,11H2,1-3H3,(H,21,22)
KEVJZCYQFPYPBA-UHFFFAOYSA-N
CSID:6321034, http://www.chemspider.com/Chemical-Structure.6321034.html (accessed 04:54, Mar 29, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.31 (Adapted Stein & Brown method) Melting Pt (deg C): 221.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.01E-011 (Modified Grain method) Subcooled liquid VP: 8.89E-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): 1.176 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6962 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.827E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -9.661 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0658 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8027 (weeks ) Biowin4 (Primary Survey Model) : 4.1436 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8002 Biowin6 (MITI Non-Linear Model): 0.6863 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3533 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.19E-006 Pa (8.89E-009 mm Hg) Log Koa (Koawin est ): 14.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.53 Octanol/air (Koa) model: 63.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.2077 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.523 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): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 659.4 Log Koc: 2.819 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 = 0.500 (BCF = 3.162) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 5.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.081E+008 hours (8.673E+006 days) Half-Life from Model Lake : 2.271E+009 hours (9.461E+007 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.0103 0.689 1000 Water 15 360 1000 Soil 75 720 1000 Sediment 9.97 3.24e+003 0 Persistence Time: 775 hr
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