ChemSpider 2D Image | N-(6-Aminopyridin-2-yl)acetamid | C7H9N3O

N-(6-Aminopyridin-2-yl)acetamid

  • Molecular FormulaC7H9N3O
  • Average mass151.166 Da
  • Monoisotopic mass151.074554 Da
  • ChemSpider ID2996108

More details:

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

1075-62-3 [RN]
Acetamide, N-(6-amino-2-pyridinyl)- [ACD/Index Name]
N-(6-Amino-2-pyridinyl)acetamid [German] [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)acetamide [ACD/IUPAC Name]
N-(6-Amino-2-pyridinyl)acétamide [French] [ACD/IUPAC Name]
N-(6-Aminopyridin-2-yl)acetamid
N-(6-Aminopyridin-2-yl)acetamide
[1075-62-3] [RN]
2-Acetamido-6-aminopyridine
2-Acetamido-6-Aminopyridine (en)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 419.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±24.6 °C
Index of Refraction: 1.646
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.49
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.44
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.72
Polar Surface Area: 68 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 118.0±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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.34E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000106 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):  2492
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.657E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -12.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4974
   Biowin2 (Non-Linear Model)     :   0.5021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4618  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2229
   Biowin6 (MITI Non-Linear Model):   0.0946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2656
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 13.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  3.34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.1788 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.986 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.72
      Log Koc:  1.790 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.526E+011  hours   (1.052E+010 days)
    Half-Life from Model Lake : 2.755E+012  hours   (1.148E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.98e-008       1.97         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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