ChemSpider 2D Image | N-(3-Pyridinylmethyl)-1H-1,2,4-triazol-3-amine | C8H9N5

N-(3-Pyridinylmethyl)-1H-1,2,4-triazol-3-amine

  • Molecular FormulaC8H9N5
  • Average mass175.191 Da
  • Monoisotopic mass175.085800 Da
  • ChemSpider ID260138

More details:

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

200431-98-7 [RN]
3-Pyridinemethanamine, N-1H-1,2,4-triazol-3-yl- [ACD/Index Name]
3-pyridinemethanamine, N-4H-1,2,4-triazol-3-yl-
N-(3-Pyridinylmethyl)-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
N-(3-Pyridinylmethyl)-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
N-(3-Pyridinylméthyl)-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
N-[(pyridin-3-yl)methyl]-1H-1,2,4-triazol-5-amine
3-(3-PYRIDYLMETHYLAMINO)-1,2,4-TRIAZOLE
3-Pyridinemethanamine, N-1H-1,2,4-triazol-3-yl- (9CI)
3-pyridinemethanamine,n-1h-1,2,4-triazol-3-yl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCGC00014458 [DBID]
NCI60_001245 [DBID]
NCIStruc1_000250 [DBID]
NCIStruc2_000025 [DBID]
NSC163938 [DBID]
NSC-163938 [DBID]
ZINC00393957 [DBID]
ZINC03954464 [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: 423.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.0±29.3 °C
    Index of Refraction: 1.695
    Molar Refractivity: 49.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.63
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 43.54
    ACD/LogD (pH 7.4): 0.61
    ACD/BCF (pH 7.4): 1.71
    ACD/KOC (pH 7.4): 51.03
    Polar Surface Area: 66 Å2
    Polarizability: 19.4±0.5 10-24cm3
    Surface Tension: 79.0±3.0 dyne/cm
    Molar Volume: 127.6±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) =  0.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.76E-006  (Modified Grain method)
    Subcooled liquid VP: 9.96E-005 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):  3.162e+004
       log Kow used: 0.30 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.657E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.30  (KowWin est)
  Log Kaw used:  -11.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2758
   Biowin2 (Non-Linear Model)     :   0.0463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4629  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4679  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0149
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7148
 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):  0.0133 Pa (9.96E-005 mm Hg)
  Log Koa (Koawin est  ): 11.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000226 
       Octanol/air (Koa) model:  0.0959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00809 
       Mackay model           :  0.0178 
       Octanol/air (Koa) model:  0.885 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.7934 E-12 cm3/molecule-sec
      Half-Life =     0.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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: 0.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.2E+009  hours   (2.583E+008 days)
    Half-Life from Model Lake : 6.763E+010  hours   (2.818E+009 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       1.74e-006       21.8         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


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