- 6 of 6 defined stereocentres
(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate
C=C1C[C@@H]([C@@H]2[C@@H]([C@@H]3[C@H]1C[C@@H](C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
KHSCYOFDKADJDJ-NQLMQOPMSA-N
CSID:106409, http://www.chemspider.com/Chemical-Structure.106409.html (accessed 07:41, 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) = 1.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 488.44 (Adapted Stein & Brown method) Melting Pt (deg C): 196.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-012 (Modified Grain method) Subcooled liquid VP: 1.4E-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): 774.6 log Kow used: 1.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.62 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.30E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.289E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.08 (KowWin est) Log Kaw used: -10.755 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.835 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2485 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0341 (weeks ) Biowin4 (Primary Survey Model) : 4.0648 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9044 Biowin6 (MITI Non-Linear Model): 0.4454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8798 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.87E-008 Pa (1.4E-010 mm Hg) Log Koa (Koawin est ): 11.835 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 161 Octanol/air (Koa) model: 0.168 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.931 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 163.0640 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.675000 E-17 cm3/molecule-sec Half-Life = 0.245 Days (at 7E11 mol/cm3) Half-Life = 5.883 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 : 16.52 Log Koc: 1.218 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 = 0.134 (BCF = 1.361) log Kow used: 1.08 (estimated) Volatilization from Water: Henry LC: 4.3E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.534E+009 hours (1.056E+008 days) Half-Life from Model Lake : 2.764E+010 hours (1.152E+009 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.0511 1.24 1000 Water 36.6 360 1000 Soil 63.2 720 1000 Sediment 0.0746 3.24e+003 0 Persistence Time: 507 hr
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