Try beta.chemspider
- 2 of 5 defined stereocentres
5-Hydroxy-4-(6-hydroxy-5-{2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]ethyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanone
O=C\1OC(O)C(=C/1)/C2OC(O)C(=C/C2)\CC\C3=C(/C)CC[C@@H]4[C@]3(C)CCCC4(C)C
InChI=1S/C25H36O5/c1-15-6-11-20-24(2,3)12-5-13-25(20,4)18(15)9-7-16-8-10-19(29-22(16)27)17-14-21(26)30-23(17)28/h8,14,19-20,22-23,27-28H,5-7,9-13H2,1-4H3/t19?,20-,22?,23?,25+/m0/s1
FTEIETIMDADKCN-WAWYWHLGSA-N
CSID:8652427, http://www.chemspider.com/Chemical-Structure.8652427.html (accessed 21:07, Apr 24, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.57 (Adapted Stein & Brown method) Melting Pt (deg C): 238.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.37E-015 (Modified Grain method) Subcooled liquid VP: 1.07E-012 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): 0.05153 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.712E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -8.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3257 Biowin2 (Non-Linear Model) : 0.0303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3059 (weeks-months) Biowin4 (Primary Survey Model) : 3.4180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5566 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6279 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): 1.43E-010 Pa (1.07E-012 mm Hg) Log Koa (Koawin est ): 14.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+004 Octanol/air (Koa) model: 63.2 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 = 305.0182 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.248 Min Ozone Reaction: OVERALL Ozone Rate Constant = 139.118759 E-17 cm3/molecule-sec Half-Life = 0.008 Days (at 7E11 mol/cm3) Half-Life = 11.862 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 : 162.1 Log Koc: 2.210 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 = 3.512 (BCF = 3248) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 2.8E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.268E+007 hours (1.778E+006 days) Half-Life from Model Lake : 4.656E+008 hours (1.94E+007 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 0.00413 0.16 1000 Water 7.51 900 1000 Soil 47.2 1.8e+003 1000 Sediment 45.3 8.1e+003 0 Persistence Time: 1.85e+003 hr
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