Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
(2E,4E)-6-Hydroxy-2-[(3aR,6R,6aR,9S,9aR)-6-hydroxy-6a-methyl-1-oxooctahydro-1H-indeno[3a,4-c]furan-9-yl]-6-methyl-2,4-heptadienal
CC(C)(O)/C=C/C=C(/C=O)[C@H]2CC[C@@]3(C)[C@H](O)CC[C@]31COC(=O)[C@@H]12
InChI=1S/C20H28O5/c1-18(2,24)8-4-5-13(11-21)14-6-9-19(3)15(22)7-10-20(19)12-25-17(23)16(14)20/h4-5,8,11,14-16,22,24H,6-7,9-10,12H2,1-3H3/b8-4+,13-5-/t14-,15-,16+,19+,20-/m1/s1
QCUXRKJBHSUAJV-OSFVSHGUSA-N
CSID:9668818, http://www.chemspider.com/Chemical-Structure.9668818.html (accessed 02:09, Jul 4, 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) = 2.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.26 (Adapted Stein & Brown method) Melting Pt (deg C): 200.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-012 (Modified Grain method) Subcooled liquid VP: 1.32E-010 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): 113.6 log Kow used: 2.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1913.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.386E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.04 (KowWin est) Log Kaw used: -10.554 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6474 Biowin2 (Non-Linear Model) : 0.9949 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1153 (months ) Biowin4 (Primary Survey Model) : 3.4397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9504 Biowin6 (MITI Non-Linear Model): 0.6890 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6804 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): 1.76E-008 Pa (1.32E-010 mm Hg) Log Koa (Koawin est ): 12.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 170 Octanol/air (Koa) model: 0.964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.8619 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec Half-Life = 1.360 Days (at 7E11 mol/cm3) Half-Life = 32.650 Hrs 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 : 18.52 Log Koc: 1.268 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 = 0.874 (BCF = 7.486) log Kow used: 2.04 (estimated) Volatilization from Water: Henry LC: 6.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+009 hours (6.667E+007 days) Half-Life from Model Lake : 1.746E+010 hours (7.273E+008 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 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 0.0287 2.41 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 1.6e+003 hr
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