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(5-Methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-3-yl)acetate
[O-]C(=O)CC=3C(=O)Oc2c1c(OC(CC1)(C)C)cc(OC)c2C=3C
InChI=1S/C18H20O6/c1-9-11(7-14(19)20)17(21)23-16-10-5-6-18(2,3)24-12(10)8-13(22-4)15(9)16/h8H,5-7H2,1-4H3,(H,19,20)/p-1
KGWIXVRXHXNYCV-UHFFFAOYSA-M
CSID:6327038, http://www.chemspider.com/Chemical-Structure.6327038.html (accessed 15:46, Jun 16, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.10 (Adapted Stein & Brown method) Melting Pt (deg C): 210.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-010 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 10.72 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.06E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.603E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -10.684 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.504 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9707 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5663 (weeks-months) Biowin4 (Primary Survey Model) : 3.9150 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7297 Biowin6 (MITI Non-Linear Model): 0.5733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5870 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): 4.87E-006 Pa (3.65E-008 mm Hg) Log Koa (Koawin est ): 14.504 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.616 Octanol/air (Koa) model: 78.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.8078 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.4 Log Koc: 2.249 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: 3.82 (estimated) Volatilization from Water: Henry LC: 5.06E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.109E+009 hours (8.789E+007 days) Half-Life from Model Lake : 2.301E+010 hours (9.588E+008 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000126 0.239 1000 Water 11.2 900 1000 Soil 87 1.8e+003 1000 Sediment 1.74 8.1e+003 0 Persistence Time: 1.85e+003 hr
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