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2-{[(5-Bromo-3-methyl-2-pyridinyl)amino]methyl}phenol
Cc1cc(cnc1NCc2ccccc2O)Br
InChI=1S/C13H13BrN2O/c1-9-6-11(14)8-16-13(9)15-7-10-4-2-3-5-12(10)17/h2-6,8,17H,7H2,1H3,(H,15,16)
JFVWULYFXVQRPL-UHFFFAOYSA-N
CSID:589939, http://www.chemspider.com/Chemical-Structure.589939.html (accessed 13:28, Jul 5, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.52 (Adapted Stein & Brown method) Melting Pt (deg C): 156.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-007 (Modified Grain method) Subcooled liquid VP: 3.96E-006 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): 58.83 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 80.427 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.161E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -12.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2798 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0477 (months ) Biowin4 (Primary Survey Model) : 3.1153 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0851 Biowin6 (MITI Non-Linear Model): 0.0088 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3284 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): 0.000528 Pa (3.96E-006 mm Hg) Log Koa (Koawin est ): 15.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00568 Octanol/air (Koa) model: 818 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.17 Mackay model : 0.313 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5616 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.539 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.241 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.158E+004 Log Koc: 4.064 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 = 1.950 (BCF = 89.16) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 2.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.963E+010 hours (2.068E+009 days) Half-Life from Model Lake : 5.414E+011 hours (2.256E+010 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 1.22e-007 5.08 1000 Water 9.31 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.689 1.3e+004 0 Persistence Time: 2.82e+003 hr
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