- Double-bond stereo
- 1 of 1 defined stereocentres
(2E)-3-{(7R)-7-[(2,4-Dihydroxy-6-methylbenzoyl)oxy]-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-3-yl}acrylic acid
Cc1cc(cc(c1C(=O)O[C@@]2(C(=O)C=C3C=C(OC=C3C2=O)/C=C/C(=O)O)C)O)O
InChI=1S/C21H16O9/c1-10-5-12(22)8-15(23)18(10)20(28)30-21(2)16(24)7-11-6-13(3-4-17(25)26)29-9-14(11)19(21)27/h3-9,22-23H,1-2H3,(H,25,26)/b4-3+/t21-/m1/s1
ZJIWQCFXEQSFGR-YEFOHOTDSA-N
CSID:4578915, http://www.chemspider.com/Chemical-Structure.4578915.html (accessed 09:47, Apr 20, 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) = 4.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.03 (Adapted Stein & Brown method) Melting Pt (deg C): 267.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-016 (Modified Grain method) Subcooled liquid VP: 1.71E-013 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): 3.911 log Kow used: 4.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 580.32 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Salicylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.133E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.44 (KowWin est) Log Kaw used: -19.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5668 Biowin2 (Non-Linear Model) : 0.1433 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5649 (weeks-months) Biowin4 (Primary Survey Model) : 3.6706 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5326 Biowin6 (MITI Non-Linear Model): 0.1041 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0289 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): 2.28E-011 Pa (1.71E-013 mm Hg) Log Koa (Koawin est ): 24.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E+005 Octanol/air (Koa) model: 2.92E+011 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 = 428.4292 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 430.6902 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 17.975 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 17.881 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.072500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.160000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.069 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1422.619 Min (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 : 18.2 Log Koc: 1.260 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.294E-003 L/mol-sec Kb Half-Life at pH 8: 9.576 years Kb Half-Life at pH 7: 95.762 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.44 (estimated) Volatilization from Water: Henry LC: 5.65E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.104E+018 hours (8.768E+016 days) Half-Life from Model Lake : 2.296E+019 hours (9.565E+017 days) Removal In Wastewater Treatment: Total removal: 52.84 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.34 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 3.78e-008 0.586 1000 Water 10.2 900 1000 Soil 83.2 1.8e+003 1000 Sediment 6.64 8.1e+003 0 Persistence Time: 1.97e+003 hr
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