- Double-bond stereo
- 2 of 2 defined stereocentres
(2R,6S)-2,5-Dihydroxy-6-methoxy-4,6-bis(3-methyl-2-buten-1-yl)-2-[(2E)-3-phenyl-2-propenoyl]-4-cyclohexene-1,3-dione
CC(=CCC1=C([C@](C(=O)[C@](C1=O)(C(=O)/C=C/C2=CC=CC=C2)O)(CC=C(C)C)OC)O)C
InChI=1S/C26H30O6/c1-17(2)11-13-20-22(28)25(32-5,16-15-18(3)4)24(30)26(31,23(20)29)21(27)14-12-19-9-7-6-8-10-19/h6-12,14-15,28,31H,13,16H2,1-5H3/b14-12+/t25-,26+/m0/s1
YUMQTFFNTQBOGJ-GZCDYTBJSA-N
CSID:9059924, http://www.chemspider.com/Chemical-Structure.9059924.html (accessed 14:46, Jun 4, 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) = 9.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 598.50 (Adapted Stein & Brown method) Melting Pt (deg C): 258.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-016 (Modified Grain method) Subcooled liquid VP: 4E-014 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): 8.873e-005 log Kow used: 9.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001915 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.283E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.14 (KowWin est) Log Kaw used: -12.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1309 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9117 (months ) Biowin4 (Primary Survey Model) : 2.9661 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2253 Biowin6 (MITI Non-Linear Model): 0.0138 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0315 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): 5.33E-012 Pa (4E-014 mm Hg) Log Koa (Koawin est ): 21.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63E+005 Octanol/air (Koa) model: 7.03E+008 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 = 331.6234 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 338.4633 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 23.222 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 22.753 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 88.187500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 89.237495 E-17 cm3/molecule-sec [Trans-] Half-Life = 18.713 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 18.493 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 63.27 Log Koc: 1.801 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 = 1.875 (BCF = 75.02) log Kow used: 9.14 (estimated) Volatilization from Water: Henry LC: 1.18E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.039E+011 hours (4.329E+009 days) Half-Life from Model Lake : 1.133E+012 hours (4.723E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.00225 0.222 1000 Water 1.39 1.44e+003 1000 Soil 29.8 2.88e+003 1000 Sediment 68.8 1.3e+004 0 Persistence Time: 4.69e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight