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- Double-bond stereo
2-[(2E)-1-Hydroxy-3-phenyl-2-propen-1-ylidene]-4,5-dimethoxy-4-cyclopentene-1,3-dione
COC1=C(C(=O)C(=C(/C=C/c2ccccc2)O)C1=O)OC
InChI=1S/C16H14O5/c1-20-15-13(18)12(14(19)16(15)21-2)11(17)9-8-10-6-4-3-5-7-10/h3-9,17H,1-2H3/b9-8+
IUTJITCLNLMFAJ-CMDGGOBGSA-N
CSID:10297676, http://www.chemspider.com/Chemical-Structure.10297676.html (accessed 07:56, Jun 5, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.05 (Adapted Stein & Brown method) Melting Pt (deg C): 180.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-010 (Modified Grain method) Subcooled liquid VP: 4.93E-009 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): 463.7 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2669.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.748E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -12.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2170 Biowin2 (Non-Linear Model) : 0.0027 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6862 (weeks-months) Biowin4 (Primary Survey Model) : 3.5051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0701 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8946 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): 6.57E-007 Pa (4.93E-009 mm Hg) Log Koa (Koawin est ): 14.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.56 Octanol/air (Koa) model: 39.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.2551 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.203 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.655 (BCF = 4.515) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 8.65E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145E+011 hours (4.772E+009 days) Half-Life from Model Lake : 1.249E+012 hours (5.206E+010 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.99e-005 1.35 1000 Water 27.7 900 1000 Soil 72.2 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.3e+003 hr
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