- Double-bond stereo
- 2 of 2 defined stereocentres
(6S,9aS)-6-(Hydroxymethyl)-3-[(1Z,4E,6E,8E)-1-hydroxy-3-oxo-1,4,6,8-decatetraen-1-yl]-9a-methyl-5,6-dihydro-2H-furo[3,2-g]isochromene-2,9(9aH)-dione
C/C=C/C=C/C=C/C(=O)/C=C(/C1=C2C=C3C[C@H](OC=C3C(=O)[C@]2(OC1=O)C)CO)\O
InChI=1S/C23H22O7/c1-3-4-5-6-7-8-15(25)11-19(26)20-18-10-14-9-16(12-24)29-13-17(14)21(27)23(18,2)30-22(20)28/h3-8,10-11,13,16,24,26H,9,12H2,1-2H3/b4-3+,6-5+,8-7+,19-11-/t16-,23-/m0/s1
JKMBMIMLVFMXRW-LYYFRFARSA-N
CSID:8398759, http://www.chemspider.com/Chemical-Structure.8398759.html (accessed 12:23, Mar 19, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 622.85 (Adapted Stein & Brown method) Melting Pt (deg C): 269.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-017 (Modified Grain method) Subcooled liquid VP: 6.35E-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): 920.1 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.46E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.571E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -14.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.708 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6346 Biowin2 (Non-Linear Model) : 0.3276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7849 (weeks ) Biowin4 (Primary Survey Model) : 3.8049 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5998 Biowin6 (MITI Non-Linear Model): 0.1113 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2950 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): 8.47E-013 Pa (6.35E-015 mm Hg) Log Koa (Koawin est ): 15.708 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.54E+006 Octanol/air (Koa) model: 1.25E+003 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 = 298.5489 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 305.0089 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 25.795 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.249 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 7.693750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 8.262500 E-17 cm3/molecule-sec [Trans-] Half-Life = 214.491 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 199.726 Min (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 : 10 Log Koc: 1.000 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 = 0.172 (BCF = 1.487) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 6.46E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.836E+013 hours (7.65E+011 days) Half-Life from Model Lake : 2.003E+014 hours (8.346E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.0688 0.693 1000 Water 40 360 1000 Soil 59.8 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 410 hr
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