Try beta.chemspider
2,5,7-Trimethoxy-3-phenanthrenol
COc1cc2ccc3cc(c(cc3c2c(c1)OC)O)OC
InChI=1S/C17H16O4/c1-19-12-6-11-5-4-10-7-15(20-2)14(18)9-13(10)17(11)16(8-12)21-3/h4-9,18H,1-3H3
KGYHMWVRKYFQQR-UHFFFAOYSA-N
CSID:391050, http://www.chemspider.com/Chemical-Structure.391050.html (accessed 15:20, Apr 26, 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) = 3.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.09 (Adapted Stein & Brown method) Melting Pt (deg C): 177.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-009 (Modified Grain method) Subcooled liquid VP: 2.18E-007 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): 0.6037 log Kow used: 3.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.11E-012 atm-m3/mole Group Method: 1.69E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.514E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.85 (KowWin est) Log Kaw used: -10.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1237 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4529 (weeks-months) Biowin4 (Primary Survey Model) : 3.7086 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5668 Biowin6 (MITI Non-Linear Model): 0.3902 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6396 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): 2.91E-005 Pa (2.18E-007 mm Hg) Log Koa (Koawin est ): 14.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.103 Octanol/air (Koa) model: 38.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.788 Mackay model : 0.892 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.6288 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.574E+004 Log Koc: 4.746 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 = 2.266 (BCF = 184.4) log Kow used: 3.85 (estimated) Volatilization from Water: Henry LC: 1.69E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.842E+005 hours (2.434E+004 days) Half-Life from Model Lake : 6.373E+006 hours (2.655E+005 days) Removal In Wastewater Treatment: Total removal: 23.72 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.45 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 0.0302 1.27 1000 Water 14.6 900 1000 Soil 83 1.8e+003 1000 Sediment 2.42 8.1e+003 0 Persistence Time: 1.34e+003 hr
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