ChemSpider 2D Image | 1-(3-Methoxyphenyl)-5-methyl-N-(1-naphthyl)-1H-1,2,3-triazole-4-carboxamide | C21H18N4O2

1-(3-Methoxyphenyl)-5-methyl-N-(1-naphthyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC21H18N4O2
  • Average mass358.393 Da
  • Monoisotopic mass358.142975 Da
  • ChemSpider ID17582844

More details:






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

1-(3-Methoxyphenyl)-5-methyl-N-(1-naphthyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(3-Methoxyphenyl)-5-methyl-N-(1-naphthyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(3-Méthoxyphényl)-5-méthyl-N-(1-naphtyl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(3-methoxyphenyl)-5-methyl-N-1-naphthalenyl- [ACD/Index Name]
[1-(3-methoxyphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-naphthylcarboxamide
1-(3-methoxyphenyl)-5-methyl-N-(naphthalen-1-yl)-1H-1,2,3-triazole-4-carboxamide
1-(3-methoxyphenyl)-5-methyl-N-1-naphthyl-1H-1,2,3-triazole-4-carboxamide
1-(3-methoxyphenyl)-5-methyl-N-naphthalen-1-yltriazole-4-carboxamide
924837-75-2 [RN]
AGN-PC-013VSO
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 231.82
ACD/KOC (pH 5.5): 1716.20
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.95
ACD/KOC (pH 7.4): 1709.77
Polar Surface Area: 69 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 48.8±7.0 dyne/cm
Molar Volume: 283.4±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-010 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):  1.102
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.88022 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.536E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -15.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9736
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2200  (months      )
   Biowin4 (Primary Survey Model) :   3.5447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1000
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0549
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 19.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  1.63E+007 
   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 = 175.9711 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.729 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    :  6.06E+005
      Log Koc:  5.782 

 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 = 2.635 (BCF = 431.8)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+014  hours   (5.853E+012 days)
    Half-Life from Model Lake : 1.533E+015  hours   (6.386E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       1.85e-007       1.46         1000       
   Water     8.01            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.31            1.3e+004     0          
     Persistence Time: 3.02e+003 hr




                    

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