- Double-bond stereo
9-({[(2E)-3-Carboxy-2-propenoyl]oxy}methyl)-4-formyl-3,8-dihydroxy-1,6-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-7-carboxylic acid
Cc1cc(c(c2c1C(=O)Oc3c(c(c(c(c3O2)C)C(=O)O)O)COC(=O)/C=C/C(=O)O)C=O)O
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
VEGGRTFDFMUBPD-ONEGZZNKSA-N
CSID:4476288, http://www.chemspider.com/Chemical-Structure.4476288.html (accessed 12:57, Sep 21, 2023)
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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 746.14 (Adapted Stein & Brown method) Melting Pt (deg C): 327.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-021 (Modified Grain method) Subcooled liquid VP: 1.86E-017 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): 0.2152 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11122 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Aldehydes-acid Esters-acid Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.66E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.036E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -21.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.621 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.8781 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8155 (weeks ) Biowin4 (Primary Survey Model) : 4.2335 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3354 Biowin6 (MITI Non-Linear Model): 0.9557 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1008 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): 2.48E-015 Pa (1.86E-017 mm Hg) Log Koa (Koawin est ): 25.621 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.21E+009 Octanol/air (Koa) model: 1.03E+013 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 = 133.2598 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 134.1908 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.963 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.956 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] 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 : 3520 Log Koc: 3.547 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: 4.17 (estimated) Volatilization from Water: Henry LC: 8.66E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.469E+020 hours (6.122E+018 days) Half-Life from Model Lake : 1.603E+021 hours (6.679E+019 days) Removal In Wastewater Treatment: Total removal: 38.38 percent Total biodegradation: 0.39 percent Total sludge adsorption: 37.99 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 1.91e-005 1.91 1000 Water 15.4 360 1000 Soil 81.7 720 1000 Sediment 2.85 3.24e+003 0 Persistence Time: 804 hr
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