- Double-bond stereo
- 3 of 4 defined stereocentres
(1R,2E,4S,6Z,9E,11R)-11-Hydroxy-7-(hydroxymethyl)-4-(3-hydroxy-4-methyl-4-penten-1-yl)-4,11-dimethyl-8-oxo-2,6,9-cycloundecatrien-1-yl 3-methyl-2-butenoate
CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\C(=O)/C=C/[C@@]1(C)O)/CO)(C)CCC(C(=C)C)O)C
InChI=1S/C25H36O6/c1-17(2)15-23(29)31-22-10-13-24(5,12-8-20(27)18(3)4)11-7-19(16-26)21(28)9-14-25(22,6)30/h7,9-10,13-15,20,22,26-27,30H,3,8,11-12,16H2,1-2,4-6H3/b13-10+,14-9+,19-7-/t20?,22-,24-,25-/m1/s1
NROSZFYAWYCTMA-XZHYIBAESA-N
CSID:9319647, http://www.chemspider.com/Chemical-Structure.9319647.html (accessed 06:45, 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.25 (Adapted Stein & Brown method) Melting Pt (deg C): 237.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.67E-015 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 0.5828 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 71.579 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.631E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -11.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6722 Biowin2 (Non-Linear Model) : 0.3278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2567 (weeks-months) Biowin4 (Primary Survey Model) : 3.3824 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5256 Biowin6 (MITI Non-Linear Model): 0.0949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9414 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): 4.39E-011 Pa (3.29E-013 mm Hg) Log Koa (Koawin est ): 15.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.84E+004 Octanol/air (Koa) model: 968 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 = 208.8129 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 17.299999 E-17 cm3/molecule-sec Half-Life = 0.066 Days (at 7E11 mol/cm3) Half-Life = 1.590 Hrs 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 : 424.3 Log Koc: 2.628 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.448E-004 L/mol-sec Kb Half-Life at pH 8: 151.667 years Kb Half-Life at pH 7: 1516.673 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.471 (BCF = 296.1) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 8.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.49E+010 hours (6.21E+008 days) Half-Life from Model Lake : 1.626E+011 hours (6.775E+009 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.0281 0.693 1000 Water 16.5 900 1000 Soil 78.4 1.8e+003 1000 Sediment 5.14 8.1e+003 0 Persistence Time: 1.13e+003 hr
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