Try beta.chemspider
1,2,3,7,8-Pentahydroxychromeno[5,4,3-cde]chromene-5,10-dione
c1c2c3c4c(c(c(c(c4oc2=O)O)O)O)c(=O)oc3c(c1O)O
InChI=1S/C14H6O9/c15-3-1-2-4-5-6(14(21)23-11(4)7(3)16)8(17)9(18)10(19)12(5)22-13(2)20/h1,15-19H
ZFLBHPZBJRWSJR-UHFFFAOYSA-N
CSID:4531785, http://www.chemspider.com/Chemical-Structure.4531785.html (accessed 00:20, 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) = -2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.43 (Adapted Stein & Brown method) Melting Pt (deg C): 286.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-019 (Modified Grain method) Subcooled liquid VP: 8.67E-017 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): 1e+006 log Kow used: -2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1027.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.564E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.28 (KowWin est) Log Kaw used: -17.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.712 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6522 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3691 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3143 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0731 Biowin6 (MITI Non-Linear Model): 0.9123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6441 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.16E-014 Pa (8.67E-017 mm Hg) Log Koa (Koawin est ): 15.712 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.6E+008 Octanol/air (Koa) model: 1.26E+003 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 = 178.0582 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.721 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 14.127 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 : 10 Log Koc: 1.000 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: -2.28 (estimated) Volatilization from Water: Henry LC: 2.49E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.194E+016 hours (1.748E+015 days) Half-Life from Model Lake : 4.576E+017 hours (1.907E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0128 0.202 1000 Water 37.3 208 1000 Soil 62.7 416 1000 Sediment 0.0645 1.87e+003 0 Persistence Time: 323 hr
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