- Double-bond stereo
- 9 of 9 defined stereocentres
(1S,2S,3aS,5R,5aS,6R,8R,8aR,8bR)-3a,5-Dimethoxy-1-methyl-8-[(2Z)-6-methyl-2,5-heptadien-2-yl]decahydro-1H-dicyclopenta[b,d]pyran-2,6-diyl diacetate
C/C(C)=C\C\C=C(\C)[C@@H]2C[C@@H](OC(C)=O)[C@H]3[C@H](OC)O[C@]1(C[C@H](OC(C)=O)[C@@H](C)[C@H]1[C@H]23)OC
InChI=1S/C26H40O7/c1-14(2)10-9-11-15(3)19-12-20(31-17(5)27)23-22(19)24-16(4)21(32-18(6)28)13-26(24,30-8)33-25(23)29-7/h10-11,16,19-25H,9,12-13H2,1-8H3/b15-11-/t16-,19+,20-,21+,22-,23-,24+,25-,26+/m1/s1
HFKOCCLTDNTHMF-DCOUYCOKSA-N
CSID:8847181, http://www.chemspider.com/Chemical-Structure.8847181.html (accessed 05:02, Apr 20, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.09 (Adapted Stein & Brown method) Melting Pt (deg C): 147.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 2.46E-007 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): 0.02688 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.078228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.184E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -9.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3513 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2147 (months ) Biowin4 (Primary Survey Model) : 3.4527 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2935 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6083 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): 3.28E-005 Pa (2.46E-007 mm Hg) Log Koa (Koawin est ): 15.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0915 Octanol/air (Koa) model: 264 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.768 Mackay model : 0.88 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2271 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.189 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.824 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 298.8 Log Koc: 2.475 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.910E-001 L/mol-sec Kb Half-Life at pH 8: 42.010 days Kb Half-Life at pH 7: 1.150 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.494 (BCF = 3118) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 6.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972E+008 hours (8.216E+006 days) Half-Life from Model Lake : 2.151E+009 hours (8.963E+007 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0001 0.254 1000 Water 4.29 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 4.15e+003 hr
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