- 2 of 3 defined stereocentres
(1S,2R)-1,1',5',8-Tetrahydroxy-3',6-dimethyl-2,3,6',7'-tetrahydro-2,2'-binaphthalene-4,8'(1H,5'H)-dione
Cc1cc2c(c(c1)O)[C@H]([C@H](CC2=O)c3c(cc4c(c3O)C(=O)CCC4O)C)O
InChI=1S/C22H22O6/c1-9-5-11-16(25)8-13(21(27)20(11)17(26)6-9)18-10(2)7-12-14(23)3-4-15(24)19(12)22(18)28/h5-7,13-14,21,23,26-28H,3-4,8H2,1-2H3/t13-,14?,21+/m1/s1
XXBQCKGZTFHKKF-FBVQZCABSA-N
CSID:4437818, http://www.chemspider.com/Chemical-Structure.4437818.html (accessed 15:23, 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) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.92 (Adapted Stein & Brown method) Melting Pt (deg C): 261.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.94E-017 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 34.91 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.000E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -18.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2922 Biowin2 (Non-Linear Model) : 0.9210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5173 (weeks-months) Biowin4 (Primary Survey Model) : 3.3843 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3982 Biowin6 (MITI Non-Linear Model): 0.1993 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9258 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): 3.55E-012 Pa (2.66E-014 mm Hg) Log Koa (Koawin est ): 21.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E+005 Octanol/air (Koa) model: 5.38E+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 = 233.0452 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 128.4 Log Koc: 2.109 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 = 0.833 (BCF = 6.804) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.34E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.544E+016 hours (3.56E+015 days) Half-Life from Model Lake : 9.321E+017 hours (3.884E+016 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 6.11e-006 1.1 1000 Water 12.6 900 1000 Soil 87.1 1.8e+003 1000 Sediment 0.342 8.1e+003 0 Persistence Time: 1.79e+003 hr
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