1-{5-[(3-Chlorobenzyl)amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl}-2-(1-naphthyl)ethanone

Molecular FormulaC₂₆H₂₀ClN₅O
Average mass453.923 Da
Monoisotopic mass453.135651 Da
ChemSpider ID17523372

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Names and Synonyms

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

1-{5-[(3-Chlorbenzyl)amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl}-2-(1-naphthyl)ethanon [German] [ACD/IUPAC Name]

1-{5-[(3-Chlorobenzyl)amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl}-2-(1-naphthyl)ethanone [ACD/IUPAC Name]

1-{5-[(3-Chlorobenzyl)amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl}-2-(1-naphtyl)éthanone [French] [ACD/IUPAC Name]

1-{5-[(3-Chlorobenzyl)amino]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}-2-(1-naphthyl)ethanone

Ethanone, 1-[5-[[(3-chlorophenyl)methyl]amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl]-2-(1-naphthalenyl)- [ACD/Index Name]

1-(5-{[(3-chlorophenyl)methyl]amino}-3-(pyridin-3-yl)-1,2,4-triazol-1-yl)-2-(naphthalen-1-yl)ethanone

1-(5-{[(3-chlorophenyl)methyl]amino}-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)-2-(naphthalen-1-yl)ethan-1-one

1-[5-(3-Chloro-benzylamino)-3-pyridin-3-yl-[1,2,4]triazol-1-yl]-2-naphthalen-1-yl-ethanone

1-[5-[(3-chlorophenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-2-naphthalen-1-ylethanone

1-{5-[(3-chlorobenzyl)amino]-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl}-2-(naphthalen-1-yl)ethanone

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.3±0.1 g/cm³
Boiling Point:	710.7±70.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization:	103.9±3.0 kJ/mol
Flash Point:	383.6±35.7 °C
Index of Refraction:	1.687
Molar Refractivity:	131.3±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	1

ACD/LogP:	5.57
ACD/LogD (pH 5.5):	5.20
ACD/BCF (pH 5.5):	5263.58
ACD/KOC (pH 5.5):	16041.50
ACD/LogD (pH 7.4):	5.20
ACD/BCF (pH 7.4):	5265.29
ACD/KOC (pH 7.4):	16046.72
Polar Surface Area:	73 Å²
Polarizability:	52.0±0.5 10^-24cm³
Surface Tension:	53.6±7.0 dyne/cm
Molar Volume:	344.4±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-014  (Modified Grain method)
    Subcooled liquid VP: 1.3E-011 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):  0.01237
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -14.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0154
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8114
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7635
 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):  1.73E-009 Pa (1.3E-011 mm Hg)
  Log Koa (Koawin est  ): 20.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E+003 
       Octanol/air (Koa) model:  1.97E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2105 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.318E+007
      Log Koc:  7.120 

 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 = 3.859 (BCF = 7224)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.93E+013  hours   (2.054E+012 days)
    Half-Life from Model Lake : 5.379E+014  hours   (2.241E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       3.56e-006       3.82         1000       
   Water     1.29            4.32e+003    1000       
   Soil      62              8.64e+003    1000       
   Sediment  36.7            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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1-{5-[(3-Chlorobenzyl)amino]-3-(3-pyridinyl)-1H-1,2,4-triazol-1-yl}-2-(1-naphthyl)ethanone

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