Try beta.chemspider
- Double-bond stereo
- 9 of 9 defined stereocentres
(3aR,4R,6R,6aS,7S,7aR,8aS,8bS,8cS)-6,7-Dihydroxy-6-(hydroxymethyl)-8a-methyl-3-methylene-2-oxododecahydrooxireno[2,3]azuleno[4,5-b]furan-4-yl (2E)-4-hydroxy-2-methyl-2-butenoate
C/C(=C\CO)/C(=O)O[C@@H]1C[C@@]([C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@]4([C@@H]([C@H]2O)O4)C)(CO)O
InChI=1S/C20H26O9/c1-8(4-5-21)17(24)27-10-6-20(26,7-22)12-13(19(3)16(29-19)14(12)23)15-11(10)9(2)18(25)28-15/h4,10-16,21-23,26H,2,5-7H2,1,3H3/b8-4+/t10-,11-,12+,13+,14+,15+,16-,19+,20+/m1/s1
VGEKTNDFEQYUQI-GQEGKNDZSA-N
CSID:9467765, http://www.chemspider.com/Chemical-Structure.9467765.html (accessed 04:33, May 2, 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) = -2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.61 (Adapted Stein & Brown method) Melting Pt (deg C): 251.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-016 (Modified Grain method) Subcooled liquid VP: 3.13E-014 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): 1.603e+005 log Kow used: -2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Methacrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.605E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.09 (KowWin est) Log Kaw used: -16.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6615 Biowin2 (Non-Linear Model) : 0.8602 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6196 (weeks-months) Biowin4 (Primary Survey Model) : 3.7852 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0238 Biowin6 (MITI Non-Linear Model): 0.3981 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4808 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): 4.17E-012 Pa (3.13E-014 mm Hg) Log Koa (Koawin est ): 14.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E+005 Octanol/air (Koa) model: 34.1 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 = 100.1526 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.282 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -2.09 (estimated) Volatilization from Water: Henry LC: 1.43E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.295E+014 hours (3.456E+013 days) Half-Life from Model Lake : 9.049E+015 hours (3.77E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000958 1.43 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0893 8.1e+003 0 Persistence Time: 967 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight