Try beta.chemspider
- 6 of 6 defined stereocentres
(3aR,5R,5'S,6S,7S,8aR)-5-Hydroxy-5',7-dimethyl-3-methyleneoctahydro-3'H-spiro[cyclohepta[b]furan-6,2'-furan]-2(3H)-one
C[C@H]1CC[C@]2(O1)[C@H](C[C@@H]3[C@H](C[C@H]2O)C(=C)C(=O)O3)C
InChI=1S/C15H22O4/c1-8-6-12-11(10(3)14(17)18-12)7-13(16)15(8)5-4-9(2)19-15/h8-9,11-13,16H,3-7H2,1-2H3/t8-,9-,11+,12+,13+,15-/m0/s1
ZHGHWBHFNAIEDW-YBVYYMMESA-N
CSID:555152, http://www.chemspider.com/Chemical-Structure.555152.html (accessed 09:06, Apr 25, 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) = 1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 391.89 (Adapted Stein & Brown method) Melting Pt (deg C): 137.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-008 (Modified Grain method) Subcooled liquid VP: 3.2E-007 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): 2714 log Kow used: 1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1250 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.57E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.009E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.59 (KowWin est) Log Kaw used: -9.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4224 Biowin2 (Non-Linear Model) : 0.3255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6900 (weeks-months) Biowin4 (Primary Survey Model) : 3.6587 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6481 Biowin6 (MITI Non-Linear Model): 0.2638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0398 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): 4.27E-005 Pa (3.2E-007 mm Hg) Log Koa (Koawin est ): 11.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0703 Octanol/air (Koa) model: 0.0272 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.717 Mackay model : 0.849 Octanol/air (Koa) model: 0.685 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.5506 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.19 Log Koc: 1.283 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 = 0.525 (BCF = 3.351) log Kow used: 1.59 (estimated) Volatilization from Water: Henry LC: 8.57E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.115E+008 hours (4.646E+006 days) Half-Life from Model Lake : 1.216E+009 hours (5.068E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 0.000376 2.94 1000 Water 31.1 900 1000 Soil 68.8 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.22e+003 hr
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