- 2 of 2 defined stereocentres
(5aS,11aS)-5H-[1,3]Dioxolo[5,6][1]benzofuro[3,2-c][1,3]dioxolo[4,5-h]chromen-5a(11aH)-ol
c1cc2c(c3c1[C@H]4[C@@](CO3)(c5cc6c(cc5O4)OCO6)O)OCO2
InChI=1S/C17H12O7/c18-17-5-19-14-8(1-2-10-15(14)23-7-20-10)16(17)24-11-4-13-12(3-9(11)17)21-6-22-13/h1-4,16,18H,5-7H2/t16-,17+/m0/s1
OOCFJEXFOZXGCV-DLBZAZTESA-N
CSID:391025, http://www.chemspider.com/Chemical-Structure.391025.html (accessed 21:58, 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) = -0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.05 (Adapted Stein & Brown method) Melting Pt (deg C): 186.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-010 (Modified Grain method) Subcooled liquid VP: 9.17E-009 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): 6.823e+004 log Kow used: -0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 738.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.194E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.48 (KowWin est) Log Kaw used: -15.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7190 Biowin2 (Non-Linear Model) : 0.9881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9601 (months ) Biowin4 (Primary Survey Model) : 3.5951 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8600 Biowin6 (MITI Non-Linear Model): 0.7986 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4260 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): 1.22E-006 Pa (9.17E-009 mm Hg) Log Koa (Koawin est ): 14.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.45 Octanol/air (Koa) model: 157 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 254.9460 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.5 Log Koc: 2.713 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 = 0.500 (BCF = 3.162) log Kow used: -0.48 (estimated) Volatilization from Water: Henry LC: 1.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.366E+013 hours (3.486E+012 days) Half-Life from Model Lake : 9.126E+014 hours (3.803E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.8e-008 1.01 1000 Water 49.3 1.44e+003 1000 Soil 50.6 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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