Try beta.chemspider
3,8,10-Trihydroxy-2-methoxy-11-(3-methyl-2-buten-1-yl)-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one
O=C2c4c(OC=1c3cc(OC)c(O)cc3OC(C=12)\C=C(/C)C)c(c(O)cc4O)C\C=C(/C)C
InChI=1S/C26H26O7/c1-12(2)6-7-14-16(27)10-18(29)22-24(30)23-21(8-13(3)4)32-19-11-17(28)20(31-5)9-15(19)26(23)33-25(14)22/h6,8-11,21,27-29H,7H2,1-5H3
JFHXTPDDKBBGNW-UHFFFAOYSA-N
CSID:8270829, http://www.chemspider.com/Chemical-Structure.8270829.html (accessed 10:12, Apr 29, 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) = 6.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 619.51 (Adapted Stein & Brown method) Melting Pt (deg C): 268.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-016 (Modified Grain method) Subcooled liquid VP: 1.54E-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): 0.009136 log Kow used: 6.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030918 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.122E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.78 (KowWin est) Log Kaw used: -16.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3377 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1011 (months ) Biowin4 (Primary Survey Model) : 3.4575 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2639 Biowin6 (MITI Non-Linear Model): 0.0189 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3069 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): 2.05E-011 Pa (1.54E-013 mm Hg) Log Koa (Koawin est ): 23.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+005 Octanol/air (Koa) model: 3.38E+010 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 = 426.8616 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.041 Min Ozone Reaction: OVERALL Ozone Rate Constant = 154.250000 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.698 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 : 2.471E+006 Log Koc: 6.393 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 = 3.680 (BCF = 4785) log Kow used: 6.78 (estimated) Volatilization from Water: Henry LC: 1.07E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+015 hours (4.839E+013 days) Half-Life from Model Lake : 1.267E+016 hours (5.279E+014 days) Removal In Wastewater Treatment: Total removal: 93.72 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.94 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 2.56e-005 0.138 1000 Water 1.39 1.44e+003 1000 Soil 43.5 2.88e+003 1000 Sediment 55.1 1.3e+004 0 Persistence Time: 5.99e+003 hr
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