- 2 of 2 defined stereocentres
(6S)-6-(3-Butyryl-2,6-dihydroxy-4-methoxy-5-methylbenzyl)-3,5-dihydroxy-4,6-dimethyl-2-[(2R)-2-methylbutanoyl]-2,4-cyclohexadien-1-one
CCCC(=O)c1c(c(c(c(c1OC)C)O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O
InChI=1S/C26H34O8/c1-8-10-16(27)17-22(31)15(20(29)13(4)23(17)34-7)11-26(6)24(32)14(5)21(30)18(25(26)33)19(28)12(3)9-2/h12,29-32H,8-11H2,1-7H3/t12-,26+/m1/s1
NQGCBDWQKDAGTK-RYZVSIALSA-N
CSID:391206, http://www.chemspider.com/Chemical-Structure.391206.html (accessed 17:57, Mar 28, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.43 (Adapted Stein & Brown method) Melting Pt (deg C): 293.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-019 (Modified Grain method) Subcooled liquid VP: 1.33E-016 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): 0.3052 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.58516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.12E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.803E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -19.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.248 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1485 Biowin2 (Non-Linear Model) : 0.6555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0958 (months ) Biowin4 (Primary Survey Model) : 3.2213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4529 Biowin6 (MITI Non-Linear Model): 0.0773 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1277 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): 1.77E-014 Pa (1.33E-016 mm Hg) Log Koa (Koawin est ): 24.248 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E+008 Octanol/air (Koa) model: 4.35E+011 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 = 500.1360 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.398 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs 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 : 343.7 Log Koc: 2.536 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 = 2.168 (BCF = 147.4) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 9.12E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.399E+018 hours (5.827E+016 days) Half-Life from Model Lake : 1.526E+019 hours (6.357E+017 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 5.41e-005 0.435 1000 Water 6.82 1.44e+003 1000 Soil 79.2 2.88e+003 1000 Sediment 14 1.3e+004 0 Persistence Time: 3.3e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight