ChemSpider 2D Image | N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE | C17H16N4

N3-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

  • Molecular FormulaC17H16N4
  • Average mass276.336 Da
  • Monoisotopic mass276.137512 Da
  • ChemSpider ID9876545

More details:

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

2,3-Pyridinediamine, N3-[[3-(3-pyridinyl)phenyl]methyl]- [ACD/Index Name]
N3-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE
N3-[3-(3-Pyridinyl)benzyl]-2,3-pyridindiamin [German] [ACD/IUPAC Name]
N3-[3-(3-Pyridinyl)benzyl]-2,3-pyridinediamine [ACD/IUPAC Name]
N3-[3-(3-Pyridinyl)benzyl]-2,3-pyridinediamine [French] [ACD/IUPAC Name]
3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
3-Substituted 2-Aminopyridine 6a
8IP
N3-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.2±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.82
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 3.32
ACD/KOC (pH 5.5): 37.63
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 44.50
ACD/KOC (pH 7.4): 504.15
Polar Surface Area: 64 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 223.6±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-009  (Modified Grain method)
    Subcooled liquid VP: 3.56E-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):  248.5
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.68 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -15.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1607
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8902  (months      )
   Biowin4 (Primary Survey Model) :   3.1948  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4576
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5055
 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):  4.75E-005 Pa (3.56E-007 mm Hg)
  Log Koa (Koawin est  ): 17.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  5.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.695 
       Mackay model           :  0.835 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.2117 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.633E+005
      Log Koc:  5.213 

 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 = 0.950 (BCF = 8.918)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.199E+013  hours   (2.583E+012 days)
    Half-Life from Model Lake : 6.763E+014  hours   (2.818E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       4.41e-010       5.01         1000       
   Water     20.3            1.44e+003    1000       
   Soil      79.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 2.03e+003 hr

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