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ChemSpider 2D Image | 2-Hydroxy-N-(3-pyridinylmethyl)benzamide | C13H12N2O2

2-Hydroxy-N-(3-pyridinylmethyl)benzamide

  • Molecular FormulaC13H12N2O2
  • Average mass228.247 Da
  • Monoisotopic mass228.089874 Da
  • ChemSpider ID586880

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Hydroxy-N-(3-pyridinylmethyl)benzamid [German] [ACD/IUPAC Name]
2-Hydroxy-N-(3-pyridinylmethyl)benzamide [ACD/IUPAC Name]
2-Hydroxy-N-(3-pyridinylméthyl)benzamide [French] [ACD/IUPAC Name]
2-hydroxy-N-[(pyridin-3-yl)methyl]benzamide
5620-22-4 [RN]
Benzamide, 2-hydroxy-N-(3-pyridinylmethyl)- [ACD/Index Name]
(2-hydroxyphenyl)-N-(3-pyridylmethyl)carboxamide
2-hydroxy-N-(pyridin-3-ylmethyl)benzamide
benzamide, 2-hydroxy-N-(3-pyridinylmethyl)
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2641/0112483 [DBID]
AG-205/40776296 [DBID]
ZINC00036231 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 485.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.9±3.0 kJ/mol
    Flash Point: 247.4±25.9 °C
    Index of Refraction: 1.624
    Molar Refractivity: 64.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 17.83
    ACD/KOC (pH 5.5): 266.01
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.05
    ACD/KOC (pH 7.4): 254.33
    Polar Surface Area: 62 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 57.6±3.0 dyne/cm
    Molar Volume: 182.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  2.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  430.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.07  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
        Subcooled liquid VP: 2.74E-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):  4.442e+004
           log Kow used: 2.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1440.4 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.73E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.510E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.02  (KowWin est)
      Log Kaw used:  -11.560  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.580
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8103
       Biowin2 (Non-Linear Model)     :   0.8493
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4828  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7448  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2005
       Biowin6 (MITI Non-Linear Model):   0.0901
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2192
     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):  3.65E-005 Pa (2.74E-007 mm Hg)
      Log Koa (Koawin est  ): 13.580
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0821 
           Octanol/air (Koa) model:  9.33 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.748 
           Mackay model           :  0.868 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  40.7696 E-12 cm3/molecule-sec
          Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.148 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Reaction With Nitrate Radicals May Be Important!
       Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4978
          Log Koc:  3.697 
    
     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 = 0.855 (BCF = 7.169)
           log Kow used: 2.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.314E+010  hours   (5.476E+008 days)
        Half-Life from Model Lake : 1.434E+011  hours   (5.974E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.26  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.17  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       3.18e-006       6.3          1000       
       Water     22.7            900          1000       
       Soil      77.2            1.8e+003     1000       
       Sediment  0.0896          8.1e+003     0          
         Persistence Time: 1.43e+003 hr
    
    
    
    
                        

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