- 2 of 2 defined stereocentres
(3aR,12aR)-3a,4,6,9-Tetrahydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione
c1cc(c2c(c1O)C(=O)c3cc4c(c(c3C2=O)O)[C@@]5(C=CO[C@@H]5O4)O)O
InChI=1S/C18H10O8/c19-7-1-2-8(20)12-11(7)14(21)6-5-9-13(16(23)10(6)15(12)22)18(24)3-4-25-17(18)26-9/h1-5,17,19-20,23-24H/t17-,18-/m1/s1
XXJIETBHRWEWQE-QZTJIDSGSA-N
CSID:112813, http://www.chemspider.com/Chemical-Structure.112813.html (accessed 12:50, Sep 21, 2023)
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) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.60 (Adapted Stein & Brown method) Melting Pt (deg C): 248.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.74E-015 (Modified Grain method) Subcooled liquid VP: 7.42E-013 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): 29.77 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 690.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Benzyl Alcohols Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.290E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -16.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5406 Biowin2 (Non-Linear Model) : 0.0428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2615 (weeks-months) Biowin4 (Primary Survey Model) : 3.3252 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4001 Biowin6 (MITI Non-Linear Model): 0.0649 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5129 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): 9.89E-011 Pa (7.42E-013 mm Hg) Log Koa (Koawin est ): 19.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.03E+004 Octanol/air (Koa) model: 8.99E+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 = 263.1734 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.262 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.875000 E-17 cm3/molecule-sec Half-Life = 1.310 Days (at 7E11 mol/cm3) Half-Life = 31.433 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 : 18.36 Log Koc: 1.264 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 = 0.059 (BCF = 1.145) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 3.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.613E+015 hours (1.505E+014 days) Half-Life from Model Lake : 3.942E+016 hours (1.642E+015 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 4.91e-006 0.946 1000 Water 14.7 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.163 8.1e+003 0 Persistence Time: 1.7e+003 hr
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