ChemSpider 2D Image | N-(3-Chlorophenyl)-1-(4-ethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide | C18H17ClN4O

N-(3-Chlorophenyl)-1-(4-ethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC18H17ClN4O
  • Average mass340.807 Da
  • Monoisotopic mass340.109100 Da
  • ChemSpider ID1609523

More details:

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

1H-1,2,3-Triazole-4-carboxamide, N-(3-chlorophenyl)-1-(4-ethylphenyl)-5-methyl- [ACD/Index Name]
N-(3-Chlorophenyl)-1-(4-ethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-1-(4-éthylphényl)-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-1-(4-ethylphenyl)-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(4-Ethyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid (3-chloro-phenyl)-amide
866872-77-7 [RN]
MFCD06404275
N-(3-chlorophenyl)[1-(4-ethylphenyl)-5-methyl(1,2,3-triazol-4-yl)]carboxamide
N-(3-chlorophenyl)-1-(4-ethylphenyl)-5-methyltriazole-4-carboxamide

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

ZINC02713327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.640
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 649.80
ACD/KOC (pH 5.5): 3589.11
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 649.02
ACD/KOC (pH 7.4): 3584.84
Polar Surface Area: 60 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 266.6±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) =  4.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-011  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  0.6088
       log Kow used: 4.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.499E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.76  (KowWin est)
  Log Kaw used:  -13.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7224
   Biowin2 (Non-Linear Model)     :   0.4998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0355  (months      )
   Biowin4 (Primary Survey Model) :   3.2591  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1171
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4706
 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):  8.6E-007 Pa (6.45E-009 mm Hg)
  Log Koa (Koawin est  ): 17.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49 
       Octanol/air (Koa) model:  2.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1987 E-12 cm3/molecule-sec
      Half-Life =     0.753 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.361E+004
      Log Koc:  4.804 

 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 = 2.963 (BCF = 918.9)
       log Kow used: 4.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.303E+011  hours   (3.043E+010 days)
    Half-Life from Model Lake : 7.967E+012  hours   (3.32E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              68.67  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    68.06  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       1.26e-006       18.1         1000       
   Water     6.99            1.44e+003    1000       
   Soil      80.5            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

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