Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
Methyl {2,5-dihydroxy-4-[(2E,6E,8S)-8-hydroxy-3,7,11-trimethyl-9-oxo-2,6,10-dodecatrien-1-yl]phenyl}acetate
O=C(\C=C(/C)C)[C@@H](O)C(=C\CCC(=C\Cc1cc(O)c(cc1O)CC(=O)OC)\C)\C
InChI=1S/C24H32O6/c1-15(2)11-22(27)24(29)17(4)8-6-7-16(3)9-10-18-12-21(26)19(13-20(18)25)14-23(28)30-5/h8-9,11-13,24-26,29H,6-7,10,14H2,1-5H3/b16-9+,17-8+/t24-/m0/s1
BMWQZICHUPZIIN-JKKHDXHWSA-N
CSID:8268890, http://www.chemspider.com/Chemical-Structure.8268890.html (accessed 13:57, Apr 26, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 547.80 (Adapted Stein & Brown method) Melting Pt (deg C): 234.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.44E-014 (Modified Grain method) Subcooled liquid VP: 6.31E-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): 0.4152 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Vinyl/Allyl Ketones Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.541E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -13.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2300 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5195 (weeks-months) Biowin4 (Primary Survey Model) : 3.5253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1979 Biowin6 (MITI Non-Linear Model): 0.0354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2565 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): 8.41E-010 Pa (6.31E-012 mm Hg) Log Koa (Koawin est ): 19.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 9.27E+006 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 = 320.6029 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.021 Min Ozone Reaction: OVERALL Ozone Rate Constant = 93.393753 E-17 cm3/molecule-sec Half-Life = 0.012 Days (at 7E11 mol/cm3) Half-Life = 17.670 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 : 1.035E+004 Log Koc: 4.015 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 = 3.028 (BCF = 1066) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 3.17E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.769E+012 hours (1.571E+011 days) Half-Life from Model Lake : 4.112E+013 hours (1.713E+012 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.000297 0.215 1000 Water 4.58 900 1000 Soil 54.1 1.8e+003 1000 Sediment 41.4 8.1e+003 0 Persistence Time: 2.92e+003 hr
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