ChemSpider 2D Image | N-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]benzamide | C14H11N5O

N-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]benzamide

  • Molecular FormulaC14H11N5O
  • Average mass265.270 Da
  • Monoisotopic mass265.096375 Da
  • ChemSpider ID814448

More details:

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

Benzamide, N-[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]- [ACD/Index Name]
N-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]benzamid [German] [ACD/IUPAC Name]
N-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]benzamide [ACD/IUPAC Name]
N-[5-(4-Pyridinyl)-1H-1,2,4-triazol-3-yl]benzamide [French] [ACD/IUPAC Name]
714211-34-4 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
N-(5-Pyridin-4-yl-1H-[1,2,4]triazol-3-yl)-benzamide
N-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)benzamide
N-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]benzamide
phenyl-N-(5-(4-pyridyl)(1H-1,2,4-triazol-3-yl))carboxamide

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

A3733/0158242 [DBID]
ZINC00528547 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.701
Molar Refractivity: 74.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.16
ACD/KOC (pH 5.5): 156.32
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.11
ACD/KOC (pH 7.4): 155.33
Polar Surface Area: 84 Å2
Polarizability: 29.4±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 191.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-011  (Modified Grain method)
    Subcooled liquid VP: 5.36E-009 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):  646.7
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29896 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.040E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8049
   Biowin2 (Non-Linear Model)     :   0.8903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0900
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2686
 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):  7.15E-007 Pa (5.36E-009 mm Hg)
  Log Koa (Koawin est  ): 16.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.2 
       Octanol/air (Koa) model:  9.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5202 E-12 cm3/molecule-sec
      Half-Life =     4.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    50.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7436
      Log Koc:  3.871 

 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 = 0.632 (BCF = 4.29)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+013  hours   (1.142E+012 days)
    Half-Life from Model Lake : 2.989E+014  hours   (1.246E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       9.14e-008       102          1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

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