ChemSpider 2D Image | 2-(4-Methoxybenzylamino)pyridine | C13H14N2O

2-(4-Methoxybenzylamino)pyridine

  • Molecular FormulaC13H14N2O
  • Average mass214.263 Da
  • Monoisotopic mass214.110611 Da
  • ChemSpider ID87959

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

2-(4-Methoxybenzylamino)pyridine
258-202-1 [EINECS]
2-Pyridinamine, N-[(4-methoxyphenyl)methyl]- [ACD/Index Name]
52818-63-0 [RN]
N-(4-Methoxybenzyl)-2-pyridinamin [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-2-pyridinamine [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-2-pyridinamine [French] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)pyridin-2-amine
N-[(4-Methoxyphenyl)methyl]-2-pyridinamine
N-[(4-methoxyphenyl)methyl]pyridin-2-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006252 [DBID]
A0790/0036989 [DBID]
BAS 00532030 [DBID]
EU-0017561 [DBID]
Maybridge1_007212 [DBID]
NSC124138 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 362.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.9±3.0 kJ/mol
    Flash Point: 173.3±22.3 °C
    Index of Refraction: 1.614
    Molar Refractivity: 65.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.21
    ACD/BCF (pH 5.5): 17.72
    ACD/KOC (pH 5.5): 157.42
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 113.44
    ACD/KOC (pH 7.4): 1007.90
    Polar Surface Area: 34 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 47.0±3.0 dyne/cm
    Molar Volume: 186.8±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.76E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000342 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):  237.7
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6508.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.61E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.832E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -8.972  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.2090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0892
   Biowin6 (MITI Non-Linear Model):   0.0404
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5270
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.8092 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1861
      Log Koc:  3.270 

 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 = 1.276 (BCF = 18.86)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.61E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.284E+007  hours   (1.368E+006 days)
    Half-Life from Model Lake : 3.582E+008  hours   (1.493E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.000213        5.86         1000       
   Water     15.4            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 1.67e+003 hr

    Click to predict properties on the Chemicalize site


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