Try beta.chemspider
- Double-bond stereo
3,8-Dihydroxy-10-methoxy-9-[(1E)-3-methyl-1-buten-1-yl]-6-(2-methyl-1-propen-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one
CC(C)/C=C/c1c(cc2c(c1O)c(=O)c3c(o2)-c4ccc(cc4OC3C=C(C)C)O)OC
InChI=1S/C26H26O6/c1-13(2)6-8-16-18(30-5)12-21-22(24(16)28)25(29)23-20(10-14(3)4)31-19-11-15(27)7-9-17(19)26(23)32-21/h6-13,20,27-28H,1-5H3/b8-6+
FWIXOUMETCCFPO-SOFGYWHQSA-N
CSID:4572408, http://www.chemspider.com/Chemical-Structure.4572408.html (accessed 06:58, Apr 30, 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) = 7.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.84 (Adapted Stein & Brown method) Melting Pt (deg C): 250.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.1E-015 (Modified Grain method) Subcooled liquid VP: 2.29E-012 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): 0.003496 log Kow used: 7.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.048651 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 : 4.10E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.325E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.39 (KowWin est) Log Kaw used: -12.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.166 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1749 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1549 (months ) Biowin4 (Primary Survey Model) : 3.5094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2667 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0131 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): 3.05E-010 Pa (2.29E-012 mm Hg) Log Koa (Koawin est ): 20.166 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E+003 Octanol/air (Koa) model: 3.6E+007 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 = 397.2902 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 404.8902 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 19.384 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.020 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 118.074989 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 124.899994 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.976 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.212 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.495E+006 Log Koc: 6.175 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 = 3.442 (BCF = 2765) log Kow used: 7.39 (estimated) Volatilization from Water: Henry LC: 4.1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.977E+011 hours (1.24E+010 days) Half-Life from Model Lake : 3.247E+012 hours (1.353E+011 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 0.00136 0.171 1000 Water 1.41 1.44e+003 1000 Soil 32.9 2.88e+003 1000 Sediment 65.7 1.3e+004 0 Persistence Time: 4.92e+003 hr
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