- Double-bond stereo
- 5 of 5 defined stereocentres
[(1S,2S,4aS,8aR)-1-{(3E)-5-[(2R)-3-(Hydroxymethyl)-5-oxo-2,5-dihydro-2-furanyl]-3-methyl-3-penten-1-yl}-2,4a-dimethyl-5-methylenedecahydro-1-naphthalenyl]methyl acetate
OC/C3=C/C(=O)O[C@@H]3C\C=C(/C)CC[C@]2(COC(C)=O)[C@@H](C)CC[C@]1(C)C(=C)CCC[C@H]12
InChI=1S/C27H40O5/c1-18(9-10-23-22(16-28)15-25(30)32-23)11-14-27(17-31-21(4)29)20(3)12-13-26(5)19(2)7-6-8-24(26)27/h9,15,20,23-24,28H,2,6-8,10-14,16-17H2,1,3-5H3/b18-9+/t20-,23+,24+,26+,27-/m0/s1
QNRWFUMAJPIGRH-ZJKFFTLDSA-N
CSID:8541637, http://www.chemspider.com/Chemical-Structure.8541637.html (accessed 08:17, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.56 (Adapted Stein & Brown method) Melting Pt (deg C): 233.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-014 (Modified Grain method) Subcooled liquid VP: 7.4E-012 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): 0.02034 log Kow used: 6.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096256 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.37E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.197E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.33 (KowWin est) Log Kaw used: -7.861 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6751 Biowin2 (Non-Linear Model) : 0.9259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2328 (months ) Biowin4 (Primary Survey Model) : 3.4868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7827 Biowin6 (MITI Non-Linear Model): 0.3818 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3201 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): 9.87E-010 Pa (7.4E-012 mm Hg) Log Koa (Koawin est ): 14.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.04E+003 Octanol/air (Koa) model: 38.1 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 = 193.9751 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 51.531250 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 32.024 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 : 3.351E+004 Log Koc: 4.525 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 = 4.177 (BCF = 1.502e+004) log Kow used: 6.33 (estimated) Volatilization from Water: Henry LC: 3.37E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.663E+006 hours (1.526E+005 days) Half-Life from Model Lake : 3.996E+007 hours (1.665E+006 days) Removal In Wastewater Treatment: Total removal: 93.15 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.37 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 0.00428 0.38 1000 Water 2.21 1.44e+003 1000 Soil 33.6 2.88e+003 1000 Sediment 64.2 1.3e+004 0 Persistence Time: 4.18e+003 hr
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