- 2 of 2 defined stereocentres
(3aS,12aR)-4,6,8-Trihydroxy-3a,12a-dihydroanthra[2,3-b]furo[3,2-d]furan-5,10-dione
c1c(cc(c2c1C(=O)c3cc4c(c(c3C2=O)O)[C@@H]5C=CO[C@@H]5O4)O)O
InChI=1S/C18H10O7/c19-6-3-8-12(10(20)4-6)16(22)14-9(15(8)21)5-11-13(17(14)23)7-1-2-24-18(7)25-11/h1-5,7,18-20,23H/t7-,18+/m0/s1
SJNDYXPJRUTLNW-ULCDLSAGSA-N
CSID:553844, http://www.chemspider.com/Chemical-Structure.553844.html (accessed 09:26, Apr 19, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.44 (Adapted Stein & Brown method) Melting Pt (deg C): 235.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-013 (Modified Grain method) Subcooled liquid VP: 2E-011 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): 2.759 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.726E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -15.568 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7868 Biowin2 (Non-Linear Model) : 0.3592 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4342 (weeks-months) Biowin4 (Primary Survey Model) : 3.4332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3703 Biowin6 (MITI Non-Linear Model): 0.0877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2600 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): 2.67E-009 Pa (2E-011 mm Hg) Log Koa (Koawin est ): 18.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+003 Octanol/air (Koa) model: 2.23E+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 = 278.2946 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.673 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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 : 384.5 Log Koc: 2.585 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 = 1.067 (BCF = 11.68) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 6.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.627E+014 hours (6.778E+012 days) Half-Life from Model Lake : 1.775E+015 hours (7.394E+013 days) Removal In Wastewater Treatment: Total removal: 10.76 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.60 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 3.42e-006 0.775 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.659 8.1e+003 0 Persistence Time: 1.83e+003 hr
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