Try beta.chemspider
- Double-bond stereo
1-Hydroxy-8-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-3,6,7-trimethoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one
CC(=CCc1c(cc2c(c1O)c(=O)c3c(o2)cc(c(c3/C=C/C(C)(C)O)OC)OC)OC)C
InChI=1S/C26H30O7/c1-14(2)8-9-15-17(30-5)12-19-22(23(15)27)24(28)21-16(10-11-26(3,4)29)25(32-7)20(31-6)13-18(21)33-19/h8,10-13,27,29H,9H2,1-7H3/b11-10+
SPRXFHBMQQEVDG-ZHACJKMWSA-N
CSID:4477952, http://www.chemspider.com/Chemical-Structure.4477952.html (accessed 13:38, May 4, 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) = 6.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 582.48 (Adapted Stein & Brown method) Melting Pt (deg C): 251.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-015 (Modified Grain method) Subcooled liquid VP: 5.22E-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): 0.001579 log Kow used: 6.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.046898 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.64E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.855E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.94 (KowWin est) Log Kaw used: -13.404 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0522 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7092 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2959 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3726 Biowin6 (MITI Non-Linear Model): 0.0374 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1875 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): 6.96E-011 Pa (5.22E-013 mm Hg) Log Koa (Koawin est ): 20.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.31E+004 Octanol/air (Koa) model: 5.42E+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 = 348.3084 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 355.9084 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.110 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 21.638 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-] Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 36.591 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 : 6.616E+004 Log Koc: 4.821 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 = 3.803 (BCF = 6358) log Kow used: 6.94 (estimated) Volatilization from Water: Henry LC: 9.64E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.295E+012 hours (5.395E+010 days) Half-Life from Model Lake : 1.413E+013 hours (5.886E+011 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.000963 0.338 1000 Water 0.789 4.32e+003 1000 Soil 45.4 8.64e+003 1000 Sediment 53.8 3.89e+004 0 Persistence Time: 1.17e+004 hr
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