ChemSpider 2D Image | N-({4-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)glycinamide | C19H17Cl2N5O2

N-({4-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)glycinamide

  • Molecular FormulaC19H17Cl2N5O2
  • Average mass418.277 Da
  • Monoisotopic mass417.075928 Da
  • ChemSpider ID143112

More details:

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

Acetamide, 2-amino-N-[[4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl]methyl]- [ACD/Index Name]
N-({4-[4-Chlor-2-(2-chlorbenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)glycinamid [German] [ACD/IUPAC Name]
N-({4-[4-Chloro-2-(2-chlorobenzoyl)phenyl]-5-methyl-4H-1,2,4-triazol-3-yl}methyl)glycinamide [ACD/IUPAC Name]
N-({4-[4-Chloro-2-(2-chlorobenzoyl)phényl]-5-méthyl-4H-1,2,4-triazol-3-yl}méthyl)glycinamide [French] [ACD/IUPAC Name]
2',5-Dichloro-2-(3-glycylaminomethyl-5-methyl-4H-1,2,4-triazol-4-yl) benzophenone
2',5-dichloro-2-(3-glycylaminomethyl-5-methyl-4H-1,2,4-triazol-4-yl)-benzophenone
2-Amino-N-{4-[4-chloro-2-(2-chloro-benzoyl)-phenyl]-5-methyl-4H-[1,2,4]triazol-3-ylmethyl}-acetamide
64194-73-6 [RN]
Acetamide, 2-amino-N-((4-(4-chloro-2-(2-chlorobenzoyl)phenyl)-5-methyl-4H-1,2,4-triazol-3-yl)methyl)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287260/
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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: 1.679
Molar Refractivity: 108.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.19
ACD/LogD (pH 5.5): -0.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.55
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 5.67
ACD/KOC (pH 7.4): 108.91
Polar Surface Area: 103 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 56.3±7.0 dyne/cm
Molar Volume: 286.8±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-013  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  51.91
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7459 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.16E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.156E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -19.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6091
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7345  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0715  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1496
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7721
 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):  5.91E-009 Pa (4.43E-011 mm Hg)
  Log Koa (Koawin est  ): 21.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  508 
       Octanol/air (Koa) model:  5.71E+008 
   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 =  39.2320 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.272 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    :  2.822E+005
      Log Koc:  5.451 

 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 = -0.046 (BCF = 0.8997)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  9.16E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+018  hours   (5.447E+016 days)
    Half-Life from Model Lake : 1.426E+019  hours   (5.942E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       1.59e-010       6.54         1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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