ChemSpider 2D Image | 4-(2-Pyridinyl)-1,2,5-oxadiazol-3-amine | C7H6N4O

4-(2-Pyridinyl)-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC7H6N4O
  • Average mass162.149 Da
  • Monoisotopic mass162.054153 Da
  • ChemSpider ID6331700

More details:

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

1,2,5-Oxadiazol-3-amine, 4-(2-pyridinyl)- [ACD/Index Name]
4-(2-Pyridinyl)-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-(2-Pyridinyl)-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-(2-Pyridinyl)-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
4-(pyridin-2-yl)-1,2,5-oxadiazol-3-amine
890095-62-2 [RN]
1,2,5-oxadiazol-3-amine, 4-(2-pyridinyl)
4-(2-Pyridinyl)-1,2,5-oxadiazol-3-ylamine
4-(2-pyridyl)-1,2,5-oxadiazole-3-ylamine
4-pyridin-2-yl-1,2,5-oxadiazol-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC06658119 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 334.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.7±3.0 kJ/mol
    Flash Point: 156.0±30.1 °C
    Index of Refraction: 1.614
    Molar Refractivity: 41.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.42
    ACD/LogD (pH 5.5): 0.74
    ACD/BCF (pH 5.5): 2.16
    ACD/KOC (pH 5.5): 60.48
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 2.16
    ACD/KOC (pH 7.4): 60.48
    Polar Surface Area: 78 Å2
    Polarizability: 16.5±0.5 10-24cm3
    Surface Tension: 67.9±3.0 dyne/cm
    Molar Volume: 119.5±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000607 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):  1.727e+004
       log Kow used: 0.69 (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 :   6.72E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.204E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -9.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2820
   Biowin2 (Non-Linear Model)     :   0.0553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4917  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4867  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0714
   Biowin6 (MITI Non-Linear Model):   0.0335
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8176
 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):  0.0809 Pa (0.000607 mm Hg)
  Log Koa (Koawin est  ): 10.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-005 
       Octanol/air (Koa) model:  0.00438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00134 
       Mackay model           :  0.00296 
       Octanol/air (Koa) model:  0.259 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6428 E-12 cm3/molecule-sec
      Half-Life =     2.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.645 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.5
      Log Koc:  2.006 

 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: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.109E+008  hours   (4.623E+006 days)
    Half-Life from Model Lake :  1.21E+009  hours   (5.043E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       9.05e-005       55.3         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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