16-Methoxy-14-oxapentacyclo[20.2.2.2~10,13~.1~15,19~.0~2,7~]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,24-diol
COC1=C2C=C(CCC3=CC(=C(C=C3)C4=C(CCC5=CC=C(O2)C=C5)C=C(C=C4)O)O)C=C1
InChI=1S/C29H26O4/c1-32-28-15-8-21-3-2-20-7-13-26(27(31)16-20)25-14-10-23(30)18-22(25)9-4-19-5-11-24(12-6-19)33-29(28)17-21/h5-8,10-18,30-31H,2-4,9H2,1H3
JYKRDVGMNOVIMG-UHFFFAOYSA-N
CSID:9685241, http://www.chemspider.com/Chemical-Structure.9685241.html (accessed 01:35, Oct 3, 2023)
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) = 8.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 614.96 (Adapted Stein & Brown method) Melting Pt (deg C): 266.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.78E-016 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 2.08e-005 log Kow used: 8.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00030264 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-016 atm-m3/mole Group Method: 1.51E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.326E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.66 (KowWin est) Log Kaw used: -13.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2529 Biowin2 (Non-Linear Model) : 0.9955 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9272 (months ) Biowin4 (Primary Survey Model) : 3.1745 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1891 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4538 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): 2.83E-011 Pa (2.12E-013 mm Hg) Log Koa (Koawin est ): 22.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+005 Octanol/air (Koa) model: 7.46E+009 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 = 156.2214 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.822 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.41E+008 Log Koc: 8.533 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 = 2.533 (BCF = 341) log Kow used: 8.66 (estimated) Volatilization from Water: Henry LC: 1.51E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.12E+011 hours (3.383E+010 days) Half-Life from Model Lake : 8.858E+012 hours (3.691E+011 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00949 1.64 1000 Water 1.29 1.44e+003 1000 Soil 34.9 2.88e+003 1000 Sediment 63.8 1.3e+004 0 Persistence Time: 5.23e+003 hr
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