Try beta.chemspider
- 1 of 1 defined stereocentres
(1R)-1-(5,8-Dihydroxy-1,4-dioxo-1,4-dihydro-2-naphthalenyl)-4-methyl-3-penten-1-yl 3-hydroxy-3-methylbutanoate
CC(=CC[C@H](C1=CC(=O)c2c(ccc(c2C1=O)O)O)OC(=O)CC(C)(C)O)C
InChI=1S/C21H24O7/c1-11(2)5-8-16(28-17(25)10-21(3,4)27)12-9-15(24)18-13(22)6-7-14(23)19(18)20(12)26/h5-7,9,16,22-23,27H,8,10H2,1-4H3/t16-/m1/s1
MXANJRGHSFELEJ-MRXNPFEDSA-N
CSID:420738, http://www.chemspider.com/Chemical-Structure.420738.html (accessed 20:58, Apr 25, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.89 (Adapted Stein & Brown method) Melting Pt (deg C): 233.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-014 (Modified Grain method) Subcooled liquid VP: 7.76E-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): 6.859 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2873.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.62E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.279E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.724 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7982 Biowin2 (Non-Linear Model) : 0.6815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3367 (weeks-months) Biowin4 (Primary Survey Model) : 3.3978 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4105 Biowin6 (MITI Non-Linear Model): 0.1126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7187 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): 1.03E-009 Pa (7.76E-012 mm Hg) Log Koa (Koawin est ): 19.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.9E+003 Octanol/air (Koa) model: 3.75E+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 = 114.1536 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 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 : 144.6 Log Koc: 2.160 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.875E-003 L/mol-sec Kb Half-Life at pH 8: 7.640 years Kb Half-Life at pH 7: 76.400 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.896 (BCF = 78.78) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.62E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.498E+013 hours (1.041E+012 days) Half-Life from Model Lake : 2.725E+014 hours (1.135E+013 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 5.63e-005 0.488 1000 Water 10.1 900 1000 Soil 82.9 1.8e+003 1000 Sediment 6.93 8.1e+003 0 Persistence Time: 1.97e+003 hr
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