Try beta.chemspider
- Double-bond stereo
3,5-Dihydroxy-4-[(1E)-5-methoxy-5-oxo-1-penten-1-yl]benzoic acid
COC(=O)CC/C=C/C1=C(C=C(C=C1O)C(=O)O)O
InChI=1S/C13H14O6/c1-19-12(16)5-3-2-4-9-10(14)6-8(13(17)18)7-11(9)15/h2,4,6-7,14-15H,3,5H2,1H3,(H,17,18)/b4-2+
HFXCUKYRDKFGCX-DUXPYHPUSA-N
CSID:8374703, http://www.chemspider.com/Chemical-Structure.8374703.html (accessed 07:13, Apr 24, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.97 (Adapted Stein & Brown method) Melting Pt (deg C): 183.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-010 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 856.6 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 958.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-018 atm-m3/mole Group Method: 2.34E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.313E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -15.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2034 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9516 (weeks ) Biowin4 (Primary Survey Model) : 3.7797 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8973 Biowin6 (MITI Non-Linear Model): 0.8679 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0695 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): 4.88E-006 Pa (3.66E-008 mm Hg) Log Koa (Koawin est ): 18.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.615 Octanol/air (Koa) model: 3.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0259 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 212.6259 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.604 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 210.4 Log Koc: 2.323 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.145E-002 L/mol-sec Kb Half-Life at pH 8: 155.913 days Kb Half-Life at pH 7: 4.269 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 2.34E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.083E+015 hours (1.701E+014 days) Half-Life from Model Lake : 4.454E+016 hours (1.856E+015 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 1.35e-010 0.955 1000 Water 20.3 360 1000 Soil 79.6 720 1000 Sediment 0.0988 3.24e+003 0 Persistence Time: 735 hr
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