Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-[(4-Ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]propanoic acid
CCc1cc(=O)oc2c1c(cc(c2)C)O[C@H](C)C(=O)O
InChI=1S/C15H16O5/c1-4-10-7-13(16)20-12-6-8(2)5-11(14(10)12)19-9(3)15(17)18/h5-7,9H,4H2,1-3H3,(H,17,18)/t9-/m1/s1
PPSGPOYIPZNDKA-SECBINFHSA-N
CSID:816642, http://www.chemspider.com/Chemical-Structure.816642.html (accessed 23:25, Jun 15, 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) = 1.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.24 (Adapted Stein & Brown method) Melting Pt (deg C): 173.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.98E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 2206 log Kow used: 1.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5964 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.20E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.911E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.50 (KowWin est) Log Kaw used: -6.672 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5155 Biowin2 (Non-Linear Model) : 0.5935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0847 (weeks ) Biowin4 (Primary Survey Model) : 4.0539 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4351 Biowin6 (MITI Non-Linear Model): 0.1819 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3383 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 8.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 3.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 0.00291 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.2640 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.350 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.589998 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 52.239 Min Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 12.29 Log Koc: 1.090 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: 1.50 (estimated) Volatilization from Water: Henry LC: 5.2E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.872E+005 hours (7798 days) Half-Life from Model Lake : 2.042E+006 hours (8.508E+004 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 0.0415 0.42 1000 Water 36.1 360 1000 Soil 63.7 720 1000 Sediment 0.0859 3.24e+003 0 Persistence Time: 424 hr
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