Try beta.chemspider
- Double-bond stereo
- 5 of 8 defined stereocentres
(4aR,7bS,8R,9R,9aS)-9-Acetoxy-4a,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl (2Z)-2-methyl-2-butenoate
C/C=C(/C)\C(=O)O[C@@]12[C@@H]([C@H]([C@]3(C(C1C2(C)C)C=C(C[C@]4(C3C=C(C4=O)C)O)CO)O)C)OC(=O)C
InChI=1S/C27H36O8/c1-8-13(2)23(31)35-27-20(24(27,6)7)18-10-17(12-28)11-25(32)19(9-14(3)21(25)30)26(18,33)15(4)22(27)34-16(5)29/h8-10,15,18-20,22,28,32-33H,11-12H2,1-7H3/b13-8-/t15-,18?,19?,20?,22-,25-,26-,27-/m1/s1
XKHUBMMYSWHMHN-ZMIJIPAXSA-N
CSID:4953538, http://www.chemspider.com/Chemical-Structure.4953538.html (accessed 23:24, 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) = 2.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.22 (Adapted Stein & Brown method) Melting Pt (deg C): 244.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.73E-016 (Modified Grain method) Subcooled liquid VP: 1.12E-013 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): 3.578 log Kow used: 2.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.499E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.78 (KowWin est) Log Kaw used: -11.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.859 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2931 Biowin2 (Non-Linear Model) : 0.1194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6889 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0942 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6482 Biowin6 (MITI Non-Linear Model): 0.0468 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0906 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): 1.49E-011 Pa (1.12E-013 mm Hg) Log Koa (Koawin est ): 13.859 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E+005 Octanol/air (Koa) model: 17.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 245.1125 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.524 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 57.787498 E-17 cm3/molecule-sec Half-Life = 0.020 Days (at 7E11 mol/cm3) Half-Life = 28.557 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 : 199.6 Log Koc: 2.300 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.109E-002 L/mol-sec Kb Half-Life at pH 8: 258.047 days Kb Half-Life at pH 7: 7.065 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.441 (BCF = 27.6) log Kow used: 2.78 (estimated) Volatilization from Water: Henry LC: 2.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.344E+009 hours (2.643E+008 days) Half-Life from Model Lake : 6.921E+010 hours (2.884E+009 days) Removal In Wastewater Treatment: Total removal: 4.20 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.09 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 0.00483 0.327 1000 Water 12 4.32e+003 1000 Soil 87.8 8.64e+003 1000 Sediment 0.198 3.89e+004 0 Persistence Time: 3.19e+003 hr
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