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4-(7-Methoxy-2-oxo-2H-chromen-8-yl)-2-methyl-1-butene-3,4-diyl diacetate
CC(=C)C(C(c1c(ccc2c1oc(=O)cc2)OC)OC(=O)C)OC(=O)C
InChI=1S/C19H20O7/c1-10(2)17(24-11(3)20)19(25-12(4)21)16-14(23-5)8-6-13-7-9-15(22)26-18(13)16/h6-9,17,19H,1H2,2-5H3
UXEHZTFFWWQEAU-UHFFFAOYSA-N
CSID:344767, http://www.chemspider.com/Chemical-Structure.344767.html (accessed 06:19, Jun 1, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.37 (Adapted Stein & Brown method) Melting Pt (deg C): 106.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-007 (Modified Grain method) Subcooled liquid VP: 9.54E-007 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): 228.8 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 507.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.150E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -7.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7512 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8148 (weeks ) Biowin4 (Primary Survey Model) : 4.0050 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6102 Biowin6 (MITI Non-Linear Model): 0.3550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0033 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): 0.000127 Pa (9.54E-007 mm Hg) Log Koa (Koawin est ): 9.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0236 Octanol/air (Koa) model: 0.000433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.46 Mackay model : 0.654 Octanol/air (Koa) model: 0.0334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 303.8211 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.348 Min Ozone Reaction: OVERALL Ozone Rate Constant = 65.190002 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.314 Min Fraction sorbed to airborne particulates (phi): 0.557 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 653.1 Log Koc: 2.815 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 = 0.535 (BCF = 3.428) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 5.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.01E+006 hours (8.374E+004 days) Half-Life from Model Lake : 2.193E+007 hours (9.136E+005 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.0133 0.281 1000 Water 31.2 360 1000 Soil 68.7 720 1000 Sediment 0.0785 3.24e+003 0 Persistence Time: 526 hr
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