Try beta.chemspider
- Double-bond stereo
- 4 of 4 defined stereocentres
(3aR,4R,6Z,8S,10Z,11aR)-8-Hydroxy-6,10-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-4-yl (2E)-2-(hydroxymethyl)-2-butenoate
C/C=C(\CO)/C(=O)O[C@@H]1C/C(=C\[C@H](C/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)O)/C
InChI=1S/C20H26O6/c1-5-14(10-21)20(24)26-17-9-12(3)7-15(22)6-11(2)8-16-18(17)13(4)19(23)25-16/h5,7-8,15-18,21-22H,4,6,9-10H2,1-3H3/b11-8-,12-7-,14-5+/t15-,16+,17+,18-/m0/s1
JZJVLLYTTWUPBF-NQIXEDOISA-N
CSID:4944692, http://www.chemspider.com/Chemical-Structure.4944692.html (accessed 07:31, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.90 (Adapted Stein & Brown method) Melting Pt (deg C): 205.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-013 (Modified Grain method) Subcooled liquid VP: 1.87E-011 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): 58.63 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 715.7 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 : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.854E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.340 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2408 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9986 (weeks ) Biowin4 (Primary Survey Model) : 4.0417 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8145 Biowin6 (MITI Non-Linear Model): 0.3891 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7827 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): 2.49E-009 Pa (1.87E-011 mm Hg) Log Koa (Koawin est ): 12.340 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E+003 Octanol/air (Koa) model: 0.537 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.977 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.8293 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 94.531250 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.457 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 : 30.63 Log Koc: 1.486 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 = 1.057 (BCF = 11.4) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.233E+008 hours (2.18E+007 days) Half-Life from Model Lake : 5.709E+009 hours (2.379E+008 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.0244 0.228 1000 Water 28.7 360 1000 Soil 71.2 720 1000 Sediment 0.143 3.24e+003 0 Persistence Time: 441 hr
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