ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide | C11H11ClN4O3

N-(4-Chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide

  • Molecular FormulaC11H11ClN4O3
  • Average mass282.683 Da
  • Monoisotopic mass282.051971 Da
  • ChemSpider ID623952

More details:

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

1H-1,2,4-triazole-3-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)-
1H-1,2,4-Triazole-5-carboxamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-1H-1,2,4-triazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-5-carboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-1H-1,2,4-triazole-5-carboxamide [French] [ACD/IUPAC Name]
1H-[1,2,4]Triazole-3-carboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
1H-1,2,4-triazol-3-yl-N-(4-chloro-2,5-dimethoxyphenyl)carboxamide
695198-25-5 [RN]
MFCD03855357
N-(4-chloro-2,5-dimethoxyphenyl)-1H-1,2,4-triazole-3-carboxamide

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

A3314/0140856 [DBID]
BAS 07004098 [DBID]
ZINC00111299 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 69.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 1.60
    ACD/BCF (pH 5.5): 9.48
    ACD/KOC (pH 5.5): 169.90
    ACD/LogD (pH 7.4): 0.75
    ACD/BCF (pH 7.4): 1.35
    ACD/KOC (pH 7.4): 24.20
    Polar Surface Area: 89 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 63.1±3.0 dyne/cm
    Molar Volume: 193.0±3.0 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) =  0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  3018
       log Kow used: 0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2082.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.99E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.83  (KowWin est)
  Log Kaw used:  -13.435  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9045
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1974  (months      )
   Biowin4 (Primary Survey Model) :   3.6342  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.1274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2235
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 14.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  45.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3347 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  168.3
      Log Koc:  2.226 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.83 (estimated)

 Volatilization from Water:
    Henry LC:  8.99E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+012  hours   (4.562E+010 days)
    Half-Life from Model Lake : 1.195E+013  hours   (4.977E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.56e-007       7.07         1000       
   Water     45              1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.0935          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

    Click to predict properties on the Chemicalize site


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