Try beta.chemspider
Methyl (5-butoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate
CCCCOc1cc(cc2c1c(c(c(=O)o2)CC(=O)OC)C)C
InChI=1S/C18H22O5/c1-5-6-7-22-14-8-11(2)9-15-17(14)12(3)13(18(20)23-15)10-16(19)21-4/h8-9H,5-7,10H2,1-4H3
MBTCLXFZISYAPQ-UHFFFAOYSA-N
CSID:1658687, http://www.chemspider.com/Chemical-Structure.1658687.html (accessed 07:55, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.39 (Adapted Stein & Brown method) Melting Pt (deg C): 165.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-008 (Modified Grain method) Subcooled liquid VP: 1.27E-006 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): 32.34 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 67.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.89E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.933E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -4.699 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.589 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7054 Biowin2 (Non-Linear Model) : 0.9937 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0657 (weeks ) Biowin4 (Primary Survey Model) : 4.1057 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6656 Biowin6 (MITI Non-Linear Model): 0.4931 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2434 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): 0.000169 Pa (1.27E-006 mm Hg) Log Koa (Koawin est ): 7.589 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0177 Octanol/air (Koa) model: 9.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.39 Mackay model : 0.586 Octanol/air (Koa) model: 0.000762 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 332.5592 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.157 Min Ozone Reaction: OVERALL Ozone Rate Constant = 60.547501 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.255 Min Fraction sorbed to airborne particulates (phi): 0.488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 228.4 Log Koc: 2.359 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 = 1.528 (BCF = 33.76) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 4.89E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2138 hours (89.09 days) Half-Life from Model Lake : 2.348E+004 hours (978.1 days) Removal In Wastewater Treatment: Total removal: 4.88 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0302 0.286 1000 Water 25.8 360 1000 Soil 73.8 720 1000 Sediment 0.352 3.24e+003 0 Persistence Time: 454 hr
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