2-(6-Oxido-6H-dibenzo[c,e][1,2]oxaphosphinin-6-yl)-1,4-benzenediol
c1ccc2c(c1)-c3ccccc3P(=O)(O2)c4cc(ccc4O)O
InChI=1S/C18H13O4P/c19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23/h1-11,19-20H
KMRIWYPVRWEWRG-UHFFFAOYSA-N
CSID:11286510, http://www.chemspider.com/Chemical-Structure.11286510.html (accessed 04:56, Mar 19, 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) = 2.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method) Melting Pt (deg C): 90.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-010 (Modified Grain method) Subcooled liquid VP: 2.23E-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): 13.65 log Kow used: 2.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4115.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.72E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.641E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.67 (KowWin est) Log Kaw used: -15.631 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.301 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8248 Biowin2 (Non-Linear Model) : 0.5551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5953 (weeks-months) Biowin4 (Primary Survey Model) : 3.4593 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0337 Biowin6 (MITI Non-Linear Model): 0.0106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0522 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): 2.97E-007 Pa (2.23E-009 mm Hg) Log Koa (Koawin est ): 18.301 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 4.91E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1928 E-12 cm3/molecule-sec Half-Life = 0.366 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.397 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4403 Log Koc: 3.644 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 = 1.357 (BCF = 22.74) log Kow used: 2.67 (estimated) Volatilization from Water: Henry LC: 5.72E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+014 hours (7.68E+012 days) Half-Life from Model Lake : 2.011E+015 hours (8.378E+013 days) Removal In Wastewater Treatment: Total removal: 3.68 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.58 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 1.78e-008 8.79 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.7e+003 hr
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