ChemSpider 2D Image | 1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1H-1,2,4-triazole-3-carboxamide | C21H21Cl2N5O2

1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1H-1,2,4-triazole-3-carboxamide

  • Molecular FormulaC21H21Cl2N5O2
  • Average mass446.330 Da
  • Monoisotopic mass445.107239 Da
  • ChemSpider ID151844

More details:

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

1-[4-Chlor-2-(2-chlorbenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1H-1,2,4-triazol-3-carboxamid [German] [ACD/IUPAC Name]
1-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1H-1,2,4-triazole-3-carboxamide [ACD/IUPAC Name]
1-[4-Chloro-2-(2-chlorobenzoyl)phényl]-5-[(diméthylamino)méthyl]-N-éthyl-1H-1,2,4-triazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-3-carboxamide, 1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl- [ACD/Index Name]
1-(4-CHLORO-2-(2-CHLOROBENZOYL)PHENYL)-5-((DIMETHYLAMINO)METHYL)-N-ETHYL-1H-1,2,4-TRIAZOLE-3-CARBOXAMIDE
1-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-[(dimethylamino)methyl]-N-ethyl-1,2,4-triazole-3-carboxamide
1H-1,2,4-Triazole-3-carboxamide, 1-(4-chloro-2-(2-chlorobenzoyl)phenyl)-5-((dimethylamino)methyl)-N-ethyl-
64078-09-7 [RN]
cgp11952
MFCD31544388

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

Cgp 11952 [DBID]
Cgp-11952 [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: 1.639
    Molar Refractivity: 119.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.72
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 3.68
    ACD/KOC (pH 5.5): 33.89
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 28.32
    ACD/KOC (pH 7.4): 260.55
    Polar Surface Area: 80 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 48.7±7.0 dyne/cm
    Molar Volume: 331.2±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-014  (Modified Grain method)
    Subcooled liquid VP: 3.54E-011 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):  2.979
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.21E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.630E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -19.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1819
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4681  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7683  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3914
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8912
 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):  4.72E-009 Pa (3.54E-011 mm Hg)
  Log Koa (Koawin est  ): 22.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  636 
       Octanol/air (Koa) model:  1.29E+010 
   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 =  88.9644 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 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    :  1.944E+005
      Log Koc:  5.289 

 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 = 0.914 (BCF = 8.212)
       log Kow used: 3.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.21E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.716E+018  hours   (7.148E+016 days)
    Half-Life from Model Lake : 1.872E+019  hours   (7.798E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               7.67  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.53  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       6.47e-011       2.88         1000       
   Water     5.82            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.269           3.89e+004    0          
     Persistence Time: 7e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement