Try beta.chemspider
- 5 of 5 defined stereocentres
(5aR,8aS,9S,9aR,10aR)-9-Hydroxy-3,7,7,9a-tetramethyl-1-oxo-7,8,8a,9,9a,10-hexahydro-1H-cyclopenta[i]cyclopropa[f]pyrano[4,3-b]chromene-10a(6H)-carbaldehyde
O=C[C@]43C\1=C\C=5C(=O)O\C(=C/C=5O[C@]/12[C@@H](CC(C)(C)C2)[C@H](O)[C@]3(C)C4)C
InChI=1S/C21H24O5/c1-11-5-14-12(17(24)25-11)6-15-20(10-22)9-19(20,4)16(23)13-7-18(2,3)8-21(13,15)26-14/h5-6,10,13,16,23H,7-9H2,1-4H3/t13-,16-,19-,20-,21+/m0/s1
LLXYNKFISKUOJH-VRTSWNMPSA-N
CSID:9156357, http://www.chemspider.com/Chemical-Structure.9156357.html (accessed 06:56, Jun 16, 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) = 1.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.58 (Adapted Stein & Brown method) Melting Pt (deg C): 205.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.78E-012 (Modified Grain method) Subcooled liquid VP: 5.51E-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): 2554 log Kow used: 1.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 336.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.245E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (KowWin est) Log Kaw used: -10.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1123 Biowin2 (Non-Linear Model) : 0.5008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8769 (months ) Biowin4 (Primary Survey Model) : 3.2651 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9381 Biowin6 (MITI Non-Linear Model): 0.6235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0774 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): 7.35E-008 Pa (5.51E-010 mm Hg) Log Koa (Koawin est ): 11.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.8 Octanol/air (Koa) model: 0.0265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.68 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.9110 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.600 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.187500 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.302 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 : 57.09 Log Koc: 1.757 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 = 0.072 (BCF = 1.18) log Kow used: 1.00 (estimated) Volatilization from Water: Henry LC: 2.26E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.891E+008 hours (2.038E+007 days) Half-Life from Model Lake : 5.335E+009 hours (2.223E+008 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0271 0.979 1000 Water 46.4 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 0.0992 1.3e+004 0 Persistence Time: 990 hr
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