- 7 of 7 defined stereocentres
(3aR,4R,5R,7aR,8aS,8bS,8cS)-4-Hydroxy-6,8a-dimethyl-3-methylene-2-oxo-2,3,3a,4,5,7,7a,8a,8b,8c-decahydrooxireno[2,3]azuleno[4,5-b]furan-5-yl 3-methyl-2-butenoate
CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H]([C@@H]1OC(=O)C=C(C)C)O)C(=C)C(=O)O4)(O3)C
InChI=1S/C20H24O6/c1-8(2)6-13(21)24-17-9(3)11-7-12-20(5,26-12)15(11)18-14(16(17)22)10(4)19(23)25-18/h6,12,14-18,22H,4,7H2,1-3,5H3/t12-,14-,15+,16-,17-,18+,20-/m1/s1
LLPXLHVIJKRQCO-UYXWQMAOSA-N
CSID:143815, http://www.chemspider.com/Chemical-Structure.143815.html (accessed 11:30, Apr 19, 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) = 1.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.80 (Adapted Stein & Brown method) Melting Pt (deg C): 194.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-011 (Modified Grain method) Subcooled liquid VP: 1.09E-009 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): 1874 log Kow used: 1.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.91 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.580E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.13 (KowWin est) Log Kaw used: -11.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5518 Biowin2 (Non-Linear Model) : 0.8824 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6223 (weeks-months) Biowin4 (Primary Survey Model) : 3.7519 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6722 Biowin6 (MITI Non-Linear Model): 0.1123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2989 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): 1.45E-007 Pa (1.09E-009 mm Hg) Log Koa (Koawin est ): 12.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.6 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.1358 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.693 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 128.531250 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 12.839 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.92 Log Koc: 1.681 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 = 0.171 (BCF = 1.483) log Kow used: 1.13 (estimated) Volatilization from Water: Henry LC: 3.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.096E+010 hours (1.29E+009 days) Half-Life from Model Lake : 3.378E+011 hours (1.407E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.000461 0.185 1000 Water 39.3 900 1000 Soil 60.6 1.8e+003 1000 Sediment 0.0856 8.1e+003 0 Persistence Time: 1.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight