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- Double-bond stereo
2-Oxo-2-phenylethyl (2Z)-(3-oxo-2-benzofuran-1(3H)-ylidene)acetate
c1ccc(cc1)C(=O)COC(=O)/C=C\2/c3ccccc3C(=O)O2
InChI=1S/C18H12O5/c19-15(12-6-2-1-3-7-12)11-22-17(20)10-16-13-8-4-5-9-14(13)18(21)23-16/h1-10H,11H2/b16-10-
GLTJLLAXRUHCEI-YBEGLDIGSA-N
CSID:1025891, http://www.chemspider.com/Chemical-Structure.1025891.html (accessed 09:39, May 11, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.91 (Adapted Stein & Brown method) Melting Pt (deg C): 178.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-009 (Modified Grain method) Subcooled liquid VP: 2.09E-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): 661.9 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 127.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.63E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.291E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -8.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.997 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0841 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7978 (weeks ) Biowin4 (Primary Survey Model) : 3.8435 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7297 Biowin6 (MITI Non-Linear Model): 0.7090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0997 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): 2.79E-005 Pa (2.09E-007 mm Hg) Log Koa (Koawin est ): 9.997 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.108 Octanol/air (Koa) model: 0.00244 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.163 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.9844 E-12 cm3/molecule-sec Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.669 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): 0.846 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 484.6 Log Koc: 2.685 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 = -0.440 (BCF = 0.3629) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 6.63E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.551E+007 hours (6.461E+005 days) Half-Life from Model Lake : 1.691E+008 hours (7.048E+006 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.00844 4.7 1000 Water 30.2 360 1000 Soil 69.8 720 1000 Sediment 0.0692 3.24e+003 0 Persistence Time: 638 hr
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