Try beta.chemspider
Bis[4-(3,4,5-trihydroxyphenoxy)phenyl]methanone
O=C(c2ccc(Oc1cc(O)c(O)c(O)c1)cc2)c4ccc(Oc3cc(O)c(O)c(O)c3)cc4
InChI=1S/C25H18O9/c26-19-9-17(10-20(27)24(19)31)33-15-5-1-13(2-6-15)23(30)14-3-7-16(8-4-14)34-18-11-21(28)25(32)22(29)12-18/h1-12,26-29,31-32H
MXWVOMMJMVBVTM-UHFFFAOYSA-N
CSID:9158628, http://www.chemspider.com/Chemical-Structure.9158628.html (accessed 16:13, Apr 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) = 5.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 706.34 (Adapted Stein & Brown method) Melting Pt (deg C): 308.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-019 (Modified Grain method) Subcooled liquid VP: 3.27E-016 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): 0.1641 log Kow used: 5.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.935E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.22 (KowWin est) Log Kaw used: -31.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 36.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4929 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3769 (weeks-months) Biowin4 (Primary Survey Model) : 3.5507 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3286 Biowin6 (MITI Non-Linear Model): 0.0487 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1394 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): 4.36E-014 Pa (3.27E-016 mm Hg) Log Koa (Koawin est ): 36.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.88E+007 Octanol/air (Koa) model: 8.45E+023 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 = 200.8400 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 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 : 5.089E+006 Log Koc: 6.707 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 = 2.481 (BCF = 302.6) log Kow used: 5.22 (estimated) Volatilization from Water: Henry LC: 1.18E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.067E+030 hours (4.446E+028 days) Half-Life from Model Lake : 1.164E+031 hours (4.85E+029 days) Removal In Wastewater Treatment: Total removal: 83.55 percent Total biodegradation: 0.72 percent Total sludge adsorption: 82.84 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 4.32e-017 1.28 1000 Water 6.99 900 1000 Soil 67.5 1.8e+003 1000 Sediment 25.5 8.1e+003 0 Persistence Time: 2.44e+003 hr
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