- Double-bond stereo
- 2 of 2 defined stereocentres
(3Z,5S,5aR)-8-Hexanoyl-5-hydroxy-3-(hydroxymethylene)-5a-methyl-5-[(1E)-1-propen-1-yl]-5,5a-dihydrofuro[2,3-e][1]benzofuran-2,7(3H,4H)-dione
CCCCCC(=O)C1=C2C3=C(C[C@@]([C@@]2(OC1=O)C)(/C=C/C)O)/C(=C/O)/C(=O)O3
InChI=1S/C21H24O7/c1-4-6-7-8-14(23)15-16-17-12(13(11-22)18(24)27-17)10-21(26,9-5-2)20(16,3)28-19(15)25/h5,9,11,22,26H,4,6-8,10H2,1-3H3/b9-5+,13-11-/t20-,21-/m1/s1
YVAYCBOTFXMCNM-UUGLDFFRSA-N
CSID:4946408, http://www.chemspider.com/Chemical-Structure.4946408.html (accessed 18:51, Mar 28, 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) = 0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 597.19 (Adapted Stein & Brown method) Melting Pt (deg C): 258.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-016 (Modified Grain method) Subcooled liquid VP: 4.42E-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): 5175 log Kow used: 0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.244E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.41 (KowWin est) Log Kaw used: -12.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8171 Biowin2 (Non-Linear Model) : 0.9911 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6328 (weeks-months) Biowin4 (Primary Survey Model) : 3.8147 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8954 Biowin6 (MITI Non-Linear Model): 0.7188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5409 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): 5.89E-012 Pa (4.42E-014 mm Hg) Log Koa (Koawin est ): 12.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E+005 Octanol/air (Koa) model: 1.46 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.8436 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 190.4436 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.702 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.674 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.008750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 6.577500 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.577 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.182 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 : 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 = 0.500 (BCF = 3.162) log Kow used: 0.41 (estimated) Volatilization from Water: Henry LC: 1.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.089E+011 hours (4.536E+009 days) Half-Life from Model Lake : 1.188E+012 hours (4.948E+010 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.0772 1.07 1000 Water 51.4 900 1000 Soil 48.5 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 625 hr
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