Try beta.chemspider
- Double-bond stereo
(2E)-4-Oxo-4-(3,4,5-trimethoxyphenyl)-2-butenoic acid
COc1cc(cc(c1OC)OC)C(=O)/C=C/C(=O)O
InChI=1S/C13H14O6/c1-17-10-6-8(9(14)4-5-12(15)16)7-11(18-2)13(10)19-3/h4-7H,1-3H3,(H,15,16)/b5-4+
PVCWLTQMJSUKGZ-SNAWJCMRSA-N
CSID:4897021, http://www.chemspider.com/Chemical-Structure.4897021.html (accessed 07:28, Apr 25, 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) = 0.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.95 (Adapted Stein & Brown method) Melting Pt (deg C): 156.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-007 (Modified Grain method) Subcooled liquid VP: 7.89E-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): 1.168e+004 log Kow used: 0.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1617.6 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 : 5.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.077E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.71 (KowWin est) Log Kaw used: -12.689 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.399 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0960 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7786 (weeks ) Biowin4 (Primary Survey Model) : 4.0583 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8347 Biowin6 (MITI Non-Linear Model): 0.7560 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5884 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): 0.00105 Pa (7.89E-006 mm Hg) Log Koa (Koawin est ): 13.399 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00285 Octanol/air (Koa) model: 6.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0934 Mackay model : 0.186 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3867 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 97.3177 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.319 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.14 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 13.76 Log Koc: 1.138 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: 0.71 (estimated) Volatilization from Water: Henry LC: 5.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.907E+011 hours (7.945E+009 days) Half-Life from Model Lake : 2.08E+012 hours (8.668E+010 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 2.64 1000 Water 36.5 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 596 hr
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