2,6-Bis(2-methyl-2-propanyl)-4-[3-(3-pyridinylmethoxy)propyl]phenol
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCCOCc2cccnc2
InChI=1S/C23H33NO2/c1-22(2,3)19-13-17(14-20(21(19)25)23(4,5)6)10-8-12-26-16-18-9-7-11-24-15-18/h7,9,11,13-15,25H,8,10,12,16H2,1-6H3
YNBBIPPQHYZTQF-UHFFFAOYSA-N
CSID:59393, http://www.chemspider.com/Chemical-Structure.59393.html (accessed 05:18, Apr 20, 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) = 5.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 439.02 (Adapted Stein & Brown method) Melting Pt (deg C): 184.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.51E-009 (Modified Grain method) Subcooled liquid VP: 1.61E-007 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): 5.191 log Kow used: 5.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.99E-012 atm-m3/mole Group Method: 1.69E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.163E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.77 (KowWin est) Log Kaw used: -9.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1210 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7480 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9706 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1389 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4950 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): 2.15E-005 Pa (1.61E-007 mm Hg) Log Koa (Koawin est ): 15.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.14 Octanol/air (Koa) model: 394 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.835 Mackay model : 0.918 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.1277 E-12 cm3/molecule-sec Half-Life = 0.296 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.553 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.876 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.111E+005 Log Koc: 5.786 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 = 3.289 (BCF = 1946) log Kow used: 5.77 (estimated) Volatilization from Water: Henry LC: 1.69E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.532E+009 hours (2.722E+008 days) Half-Life from Model Lake : 7.126E+010 hours (2.969E+009 days) Removal In Wastewater Treatment: Total removal: 90.87 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.11 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 1.49e-006 7.11 1000 Water 1.51 4.32e+003 1000 Soil 64.8 8.64e+003 1000 Sediment 33.7 3.89e+004 0 Persistence Time: 1.22e+004 hr
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