Try beta.chemspider
- Double-bond stereo
- 1 of 3 defined stereocentres
Methyl (5-hydroxy-2-{[(6E,13R)-13-hydroxy-3,7,11,15-tetramethyl-12-oxo-1,6,14-hexadecatrien-3-yl]oxy}phenyl)acetate
CC(CCC/C(=C/CCC(C)(C=C)OC1=C(C=C(C=C1)O)CC(=O)OC)/C)C(=O)[C@@H](C=C(C)C)O
InChI=1S/C29H42O6/c1-8-29(6,35-26-15-14-24(30)18-23(26)19-27(32)34-7)16-10-12-21(4)11-9-13-22(5)28(33)25(31)17-20(2)3/h8,12,14-15,17-18,22,25,30-31H,1,9-11,13,16,19H2,2-7H3/b21-12+/t22?,25-,29?/m1/s1
KXTOXZSIGCDGHF-MPXSIZEQSA-N
CSID:8918882, http://www.chemspider.com/Chemical-Structure.8918882.html (accessed 18:29, May 16, 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) = 7.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.17 (Adapted Stein & Brown method) Melting Pt (deg C): 242.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.36E-015 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 0.002828 log Kow used: 7.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.07E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.119E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.70 (KowWin est) Log Kaw used: -10.431 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.131 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9741 Biowin2 (Non-Linear Model) : 0.9455 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1127 (months ) Biowin4 (Primary Survey Model) : 3.3766 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3621 Biowin6 (MITI Non-Linear Model): 0.0700 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7816 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): 2.8E-010 Pa (2.1E-012 mm Hg) Log Koa (Koawin est ): 18.131 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+004 Octanol/air (Koa) model: 3.32E+005 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 = 269.2124 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.606 Min Ozone Reaction: OVERALL Ozone Rate Constant = 86.175003 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 19.150 Min Reaction With Nitrate Radicals May Be Important! 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 : 4.217E+004 Log Koc: 4.625 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.145E-001 L/mol-sec Kb Half-Life at pH 8: 37.401 days Kb Half-Life at pH 7: 1.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.196 (BCF = 1570) log Kow used: 7.70 (estimated) Volatilization from Water: Henry LC: 9.07E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.424E+009 hours (5.933E+007 days) Half-Life from Model Lake : 1.553E+010 hours (6.473E+008 days) Removal In Wastewater Treatment: Total removal: 94.00 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.00243 0.239 1000 Water 1.43 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.6 1.3e+004 0 Persistence Time: 4.67e+003 hr
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