- 1 of 1 defined stereocentres
(3S)-11-Hydroxy-8-methoxy-3-methyl-3,4-dihydro-1,7,12(2H)-tetraphenetrione
C[C@H]1Cc2ccc3c(c2C(=O)C1)C(=O)c4c(ccc(c4C3=O)OC)O
InChI=1S/C20H16O5/c1-9-7-10-3-4-11-16(15(10)13(22)8-9)20(24)17-12(21)5-6-14(25-2)18(17)19(11)23/h3-6,9,21H,7-8H2,1-2H3/t9-/m0/s1
IAWMODONDSIOEK-VIFPVBQESA-N
CSID:116796, http://www.chemspider.com/Chemical-Structure.116796.html (accessed 15:42, Mar 29, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.85 (Adapted Stein & Brown method) Melting Pt (deg C): 220.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-011 (Modified Grain method) Subcooled liquid VP: 1.31E-009 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): 0.1954 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5128 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.446E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -11.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.553 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9103 Biowin2 (Non-Linear Model) : 0.6474 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3119 (weeks-months) Biowin4 (Primary Survey Model) : 3.3441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3344 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8241 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 16.553 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 8.77E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.2275 E-12 cm3/molecule-sec Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.088 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6773 Log Koc: 3.831 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 = 2.115 (BCF = 130.2) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 3.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.789E+010 hours (1.162E+009 days) Half-Life from Model Lake : 3.043E+011 hours (1.268E+010 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000247 10.2 1000 Water 9.22 900 1000 Soil 78.6 1.8e+003 1000 Sediment 12.2 8.1e+003 0 Persistence Time: 2.09e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight