- Double-bond stereo
- 2 of 4 defined stereocentres
(2E,5E)-2-[3-Hydroxy-3-(2-hydroxy-5-oxo-2,5-dihydro-3-furanyl)propylidene]-8-[(1R,2R)-1-isopropenyl-2-methylcyclopentyl]-6-methyl-5-octenal
OC2OC(=O)/C=C2/C(O)C\C=C(/CC\C=C(/C)CC[C@@]1(CCC[C@H]1C)C(C)=C)C=O
InChI=1S/C25H36O5/c1-17(2)25(13-6-8-19(25)4)14-12-18(3)7-5-9-20(16-26)10-11-22(27)21-15-23(28)30-24(21)29/h7,10,15-16,19,22,24,27,29H,1,5-6,8-9,11-14H2,2-4H3/b18-7+,20-10+/t19-,22?,24?,25+/m1/s1
FIJWKNVOCSKASL-GRAURIOQSA-N
CSID:8540064, http://www.chemspider.com/Chemical-Structure.8540064.html (accessed 07:45, Mar 29, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.20 (Adapted Stein & Brown method) Melting Pt (deg C): 229.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-015 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 0.0124 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -9.734 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.924 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1416 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months) Biowin4 (Primary Survey Model) : 3.7778 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9305 Biowin6 (MITI Non-Linear Model): 0.6892 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1384 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): 1.01E-010 Pa (7.61E-013 mm Hg) Log Koa (Koawin est ): 15.924 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.96E+004 Octanol/air (Koa) model: 2.06E+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 = 241.7628 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.531 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.714249 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.305 Min 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 : 418 Log Koc: 2.621 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 = 4.069 (BCF = 1.173e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 4.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.65E+008 hours (1.104E+007 days) Half-Life from Model Lake : 2.89E+009 hours (1.204E+008 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00626 0.35 1000 Water 3.39 900 1000 Soil 33.3 1.8e+003 1000 Sediment 63.3 8.1e+003 0 Persistence Time: 2.63e+003 hr
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