- Double-bond stereo
1-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-3,4,5-trihydroxycyclohexanecarboxylic acid
c1cc(c(cc1/C=C/C(=O)OC2(CC(C(C(C2)O)O)O)C(=O)O)O)O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+
GWTUHAXUUFROTF-DUXPYHPUSA-N
CSID:4953686, http://www.chemspider.com/Chemical-Structure.4953686.html (accessed 04:26, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.85 (Adapted Stein & Brown method) Melting Pt (deg C): 250.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-016 (Modified Grain method) Subcooled liquid VP: 3.88E-014 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): 2.32e+005 log Kow used: -0.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.753E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.73 (KowWin est) Log Kaw used: -23.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.336 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3496 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3015 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2654 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9763 Biowin6 (MITI Non-Linear Model): 0.6831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8652 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): 5.17E-012 Pa (3.88E-014 mm Hg) Log Koa (Koawin est ): 22.336 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.8E+005 Octanol/air (Koa) model: 5.32E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.1744 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 78.8344 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.685 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.628 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (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]: Total Kb for pH > 8 at 25 deg C : 2.826E-003 L/mol-sec Kb Half-Life at pH 8: 7.773 years Kb Half-Life at pH 7: 77.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.73 (estimated) Volatilization from Water: Henry LC: 2.1E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.248E+021 hours (2.187E+020 days) Half-Life from Model Lake : 5.725E+022 hours (2.385E+021 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.87e-010 2.99 1000 Water 34.4 208 1000 Soil 65.6 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight