Try beta.chemspider
5,5',5''-Triallyl-1,1':3',1''-terphenyl-2,2'',4'-triol
C=CCc1ccc(c(c1)c2cc(c(c(c2)c3cc(ccc3O)CC=C)O)CC=C)O
InChI=1S/C27H26O3/c1-4-7-18-10-12-25(28)22(14-18)21-16-20(9-6-3)27(30)24(17-21)23-15-19(8-5-2)11-13-26(23)29/h4-6,10-17,28-30H,1-3,7-9H2
CFWKXAWFAQXEAK-UHFFFAOYSA-N
CSID:156834, http://www.chemspider.com/Chemical-Structure.156834.html (accessed 10:19, Apr 23, 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) = 8.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.29 (Adapted Stein & Brown method) Melting Pt (deg C): 254.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-015 (Modified Grain method) Subcooled liquid VP: 1.27E-012 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): 0.001051 log Kow used: 8.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00017596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.011E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.26 (KowWin est) Log Kaw used: -14.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0693 Biowin2 (Non-Linear Model) : 0.8590 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2631 (weeks-months) Biowin4 (Primary Survey Model) : 3.1863 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3264 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7123 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): 1.69E-010 Pa (1.27E-012 mm Hg) Log Koa (Koawin est ): 22.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+004 Octanol/air (Koa) model: 1E+010 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 = 150.2021 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.855 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.600000 E-17 cm3/molecule-sec Half-Life = 0.318 Days (at 7E11 mol/cm3) Half-Life = 7.640 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 : 2.094E+008 Log Koc: 8.321 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 = 3.084 (BCF = 1214) log Kow used: 8.26 (estimated) Volatilization from Water: Henry LC: 1.09E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.072E+013 hours (4.468E+011 days) Half-Life from Model Lake : 1.17E+014 hours (4.874E+012 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.000429 1.4 1000 Water 1.6 900 1000 Soil 39.9 1.8e+003 1000 Sediment 58.5 8.1e+003 0 Persistence Time: 4.07e+003 hr
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