Try beta.chemspider
- Double-bond stereo
(2E,2'E)-3,3'-({1-Hydroxy-2-[(6-methoxy-6-oxohexanoyl)oxy]-1,2-ethanediyl}di-4,1-phenylene)bisacrylic acid
O=C(O)\C=C\c1ccc(cc1)C(O)C(OC(=O)CCCCC(=O)OC)c2ccc(cc2)\C=C\C(=O)O
InChI=1S/C27H28O9/c1-35-24(32)4-2-3-5-25(33)36-27(21-14-8-19(9-15-21)11-17-23(30)31)26(34)20-12-6-18(7-13-20)10-16-22(28)29/h6-17,26-27,34H,2-5H2,1H3,(H,28,29)(H,30,31)/b16-10+,17-11+
XSBGVSFDDYEIMJ-OTYYAQKOSA-N
CSID:8204348, http://www.chemspider.com/Chemical-Structure.8204348.html (accessed 23:55, Apr 26, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.81 (Adapted Stein & Brown method) Melting Pt (deg C): 284.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-018 (Modified Grain method) Subcooled liquid VP: 2.67E-015 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): 10.14 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5031 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Benzyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.274E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -22.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.388 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1636 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2715 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4899 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7150 Biowin6 (MITI Non-Linear Model): 0.4243 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7191 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): 3.56E-013 Pa (2.67E-015 mm Hg) Log Koa (Koawin est ): 25.388 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.43E+006 Octanol/air (Koa) model: 6E+012 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 = 65.2838 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.6038 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.818 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 7492 Log Koc: 3.875 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.830E-002 L/mol-sec Kb Half-Life at pH 8: 81.605 days Kb Half-Life at pH 7: 2.234 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.78E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.329E+020 hours (3.054E+019 days) Half-Life from Model Lake : 7.996E+021 hours (3.331E+020 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 3.58e-008 3.02 1000 Water 18.5 208 1000 Soil 81.2 416 1000 Sediment 0.355 1.87e+003 0 Persistence Time: 465 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight