ChemSpider 2D Image | 1-(2-Chloro-5-methylphenyl)-N-cyclopentyl-5-methyl-1H-1,2,3-triazole-4-carboxamide | C16H19ClN4O

1-(2-Chloro-5-methylphenyl)-N-cyclopentyl-5-methyl-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC16H19ClN4O
  • Average mass318.801 Da
  • Monoisotopic mass318.124725 Da
  • ChemSpider ID7441239

More details:

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

1-(2-Chlor-5-methylphenyl)-N-cyclopentyl-5-methyl-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
1-(2-Chloro-5-methylphenyl)-N-cyclopentyl-5-methyl-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
1-(2-Chloro-5-méthylphényl)-N-cyclopentyl-5-méthyl-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,3-Triazole-4-carboxamide, 1-(2-chloro-5-methylphenyl)-N-cyclopentyl-5-methyl- [ACD/Index Name]
[1-(2-chloro-5-methylphenyl)-5-methyl(1,2,3-triazol-4-yl)]-N-cyclopentylcarboxamide
1-(2-Chloro-5-methyl-phenyl)-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid cyclopentylamide
1-(2-chloro-5-methylphenyl)-N-cyclopentyl-5-methyltriazole-4-carboxamide
904816-54-2 [RN]

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

ZINC08022319 [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: 1.663
    Molar Refractivity: 86.8±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.45
    ACD/LogD (pH 5.5): 3.14
    ACD/BCF (pH 5.5): 143.37
    ACD/KOC (pH 5.5): 1216.75
    ACD/LogD (pH 7.4): 3.14
    ACD/BCF (pH 7.4): 142.79
    ACD/KOC (pH 7.4): 1211.77
    Polar Surface Area: 60 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 49.1±7.0 dyne/cm
    Molar Volume: 234.4±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-010  (Modified Grain method)
    Subcooled liquid VP: 4.6E-008 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):  1.241
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.761E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -12.604  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7328
   Biowin2 (Non-Linear Model)     :   0.5773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0841  (months      )
   Biowin4 (Primary Survey Model) :   3.2908  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0954
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6045
 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):  6.13E-006 Pa (4.6E-008 mm Hg)
  Log Koa (Koawin est  ): 17.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.489 
       Octanol/air (Koa) model:  3.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.946 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7728 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.491 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.643E+004
      Log Koc:  4.216 

 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 = 2.803 (BCF = 634.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.717E+011  hours   (7.152E+009 days)
    Half-Life from Model Lake : 1.873E+012  hours   (7.803E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       7.32e-007       13           1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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