ChemSpider 2D Image | 5-(Aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide | C19H17Cl2N5O2

5-(Aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC19H17Cl2N5O2
  • Average mass418.277 Da
  • Monoisotopic mass417.075928 Da
  • ChemSpider ID113641

More details:

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

1H-1,2,4-Triazole-3-carboxamide, 5-(aminomethyl)-1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N,N-dimethyl-
1H-1,2,4-Triazole-3-carboxamide, 5-(aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl- [ACD/Index Name]
5-(Aminomethyl)-1-[4-chlor-2-(2-chlorbenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
5-(Aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
5-(Aminométhyl)-1-[4-chloro-2-(2-chlorobenzoyl)phényl]-N,N-diméthyl-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
102821-00-1 [RN]
191DG
1H-1,2,4-Triazole-3-carboxamide,5-(aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-
5-(AMINOMETHYL)-1-(4-CHLORO-2-(2-CHLOROBENZOYL)PHENYL)-N,N-DIMETHYL-1H-1,2,4-TRIAZOLE-3-CARBOXAMIDE
5-(Aminomethyl)-1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide

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

DG 191 [DBID]
DG-191 [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: 643.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.7±34.3 °C
    Index of Refraction: 1.669
    Molar Refractivity: 108.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.48
    ACD/LogD (pH 7.4): 1.76
    ACD/BCF (pH 7.4): 12.32
    ACD/KOC (pH 7.4): 198.73
    Polar Surface Area: 94 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 54.2±7.0 dyne/cm
    Molar Volume: 292.0±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-012  (Modified Grain method)
    Subcooled liquid VP: 5.01E-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):  113.2
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2317.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.021E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -19.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.536
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5544
   Biowin2 (Non-Linear Model)     :   0.0262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8094  (months      )
   Biowin4 (Primary Survey Model) :   3.1401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2396
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5854
 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):  6.68E-008 Pa (5.01E-010 mm Hg)
  Log Koa (Koawin est  ): 21.536
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.9 
       Octanol/air (Koa) model:  8.43E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.0533 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.671 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    :  7.765E+004
      Log Koc:  4.890 

 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 = -0.351 (BCF = 0.4454)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.848E+018  hours   (2.02E+017 days)
    Half-Life from Model Lake : 5.289E+019  hours   (2.204E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6.45e-012       5.34         1000       
   Water     33.7            1.44e+003    1000       
   Soil      66.2            2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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