Try beta.chemspider
- Double-bond stereo
- 5 of 5 defined stereocentres
Methyl (1R,2R,3S,6S,7R)-3-[(2E,4E)-1-acetoxy-6-hydroxy-6-methyl-2,4-heptadien-2-yl]-1,7-dihydroxy-6-methylbicyclo[4.3.1]decane-2-carboxylate
CC(=O)OC/C(=C/C=C/C(C)(C)O)/[C@H]1CC[C@]2(C[C@@]([C@@H]1C(=O)OC)(CC[C@H]2O)O)C
InChI=1S/C23H36O7/c1-15(24)30-13-16(7-6-10-21(2,3)27)17-8-11-22(4)14-23(28,12-9-18(22)25)19(17)20(26)29-5/h6-7,10,17-19,25,27-28H,8-9,11-14H2,1-5H3/b10-6+,16-7-/t17-,18-,19+,22+,23-/m1/s1
AZMYPPRBOSDBMG-RFZFUTDVSA-N
CSID:9893513, http://www.chemspider.com/Chemical-Structure.9893513.html (accessed 08:32, Apr 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.33 (Adapted Stein & Brown method) Melting Pt (deg C): 198.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.58E-013 (Modified Grain method) Subcooled liquid VP: 3.72E-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): 3.466 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1814.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.84E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.993E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -10.704 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.974 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5007 Biowin2 (Non-Linear Model) : 0.7479 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0650 (months ) Biowin4 (Primary Survey Model) : 3.3623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7066 Biowin6 (MITI Non-Linear Model): 0.2261 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7643 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): 4.96E-009 Pa (3.72E-011 mm Hg) Log Koa (Koawin est ): 13.974 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 605 Octanol/air (Koa) model: 23.1 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 = 222.3638 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 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 : 204.4 Log Koc: 2.311 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.566E-001 L/mol-sec Kb Half-Life at pH 8: 22.495 days Kb Half-Life at pH 7: 224.948 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.819 (BCF = 65.87) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 4.84E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.492E+009 hours (1.039E+008 days) Half-Life from Model Lake : 2.719E+010 hours (1.133E+009 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.0118 0.474 1000 Water 14.1 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.683 1.3e+004 0 Persistence Time: 1.7e+003 hr
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