ChemSpider 2D Image | 4-(2,3-Dichlorophenyl)-N-{[2-(3-pyridinyloxy)-3-pyridinyl]methyl}-4H-1,2,4-triazol-3-amine | C19H14Cl2N6O

4-(2,3-Dichlorophenyl)-N-{[2-(3-pyridinyloxy)-3-pyridinyl]methyl}-4H-1,2,4-triazol-3-amine

  • Molecular FormulaC19H14Cl2N6O
  • Average mass413.260 Da
  • Monoisotopic mass412.060608 Da
  • ChemSpider ID17612475

More details:

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

3-Pyridinemethanamine, N-[4-(2,3-dichlorophenyl)-4H-1,2,4-triazol-3-yl]-2-(3-pyridinyloxy)- [ACD/Index Name]
4-(2,3-Dichlorophenyl)-N-{[2-(3-pyridinyloxy)-3-pyridinyl]methyl}-4H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
4-(2,3-Dichlorophényl)-N-{[2-(3-pyridinyloxy)-3-pyridinyl]méthyl}-4H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
4-(2,3-dichlorophenyl)-N-{[2-(pyridin-3-yloxy)pyridin-3-yl]methyl}-4H-1,2,4-triazol-3-amine
4-(2,3-Dichlorphenyl)-N-{[2-(3-pyridinyloxy)-3-pyridinyl]methyl}-4H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
4-(2,3-dichlorophenyl)-N-((2-(pyridin-3-yloxy)pyridin-3-yl)methyl)-4H-1,2,4-triazol-3-amine

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

Density: 1.5±0.1 g/cm3
Boiling Point: 632.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.5±34.3 °C
Index of Refraction: 1.701
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 266.68
ACD/KOC (pH 5.5): 1879.54
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 275.54
ACD/KOC (pH 7.4): 1941.93
Polar Surface Area: 78 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 283.7±7.0 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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-011  (Modified Grain method)
    Subcooled liquid VP: 2.45E-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):  3.297
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.53E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.408E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -17.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2250
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2513  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8521  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4997
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1568
 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):  3.27E-007 Pa (2.45E-009 mm Hg)
  Log Koa (Koawin est  ): 20.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18 
       Octanol/air (Koa) model:  2.21E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6409 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.368E+006
      Log Koc:  6.374 

 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 = 1.902 (BCF = 79.74)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.53E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.823E+016  hours   (7.595E+014 days)
    Half-Life from Model Lake : 1.988E+017  hours   (8.285E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       6.71e-011       18.8         1000       
   Water     5.12            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.399           3.89e+004    0          
     Persistence Time: 7.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement