1,2-Dihydro-1,2,9-chrysenetriol
c1cc(cc2c1ccc3c2ccc4c3C=CC(C4O)O)O
InChI=1S/C18H14O3/c19-11-3-1-10-2-4-12-13-7-8-17(20)18(21)15(13)6-5-14(12)16(10)9-11/h1-9,17-21H
JFASKOMZALMVIL-UHFFFAOYSA-N
CSID:19967155, http://www.chemspider.com/Chemical-Structure.19967155.html (accessed 12:49, Nov 28, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.14 (Adapted Stein & Brown method) Melting Pt (deg C): 207.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 14.8 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 433.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.489E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -12.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.883 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0483 Biowin2 (Non-Linear Model) : 0.9003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9605 (weeks ) Biowin4 (Primary Survey Model) : 3.7448 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3433 Biowin6 (MITI Non-Linear Model): 0.1212 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4398 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 15.883 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 1.87E+003 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 = 144.3625 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 956.4 Log Koc: 2.981 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 = 1.567 (BCF = 36.89) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 2.79E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.501E+011 hours (1.459E+010 days) Half-Life from Model Lake : 3.819E+012 hours (1.591E+011 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.000485 0.945 1000 Water 17 360 1000 Soil 82.7 720 1000 Sediment 0.255 3.24e+003 0 Persistence Time: 770 hr
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