Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-2-{4-[(1,3-Dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}propanoate
[O-]C(=O)[C@@H](Oc1ccc(cc1)/C=C3\C(=O)c2ccccc2C3=O)C
InChI=1S/C19H14O5/c1-11(19(22)23)24-13-8-6-12(7-9-13)10-16-17(20)14-4-2-3-5-15(14)18(16)21/h2-11H,1H3,(H,22,23)/p-1/t11-/m0/s1
ZSVQOUARVRASOF-NSHDSACASA-M
CSID:5301404, http://www.chemspider.com/Chemical-Structure.5301404.html (accessed 19:24, May 21, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.11 (Adapted Stein & Brown method) Melting Pt (deg C): 212.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-010 (Modified Grain method) Subcooled liquid VP: 2.73E-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): 43.56 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0032 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.65E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.677E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -13.826 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8124 Biowin2 (Non-Linear Model) : 0.6028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7484 (weeks-months) Biowin4 (Primary Survey Model) : 3.8010 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3868 Biowin6 (MITI Non-Linear Model): 0.1486 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6653 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): 3.64E-006 Pa (2.73E-008 mm Hg) Log Koa (Koawin est ): 17.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.824 Octanol/air (Koa) model: 2.49E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1744 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.93 Log Koc: 1.832 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: 3.18 (estimated) Volatilization from Water: Henry LC: 3.65E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.88E+012 hours (1.2E+011 days) Half-Life from Model Lake : 3.142E+013 hours (1.309E+012 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 1.29e-007 4.22 1000 Water 12.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 0.42 8.1e+003 0 Persistence Time: 1.81e+003 hr
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