ChemSpider 2D Image | 1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](phenyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide | C24H28N6O2

1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](phenyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide

  • Molecular FormulaC24H28N6O2
  • Average mass432.518 Da
  • Monoisotopic mass432.227386 Da
  • ChemSpider ID3807779

More details:






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

1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](phenyl)amino}-N-(2-methylphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](phenyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-{[2-(3-Amino-1H-1,2,4-triazol-5-yl)acétyl](phényl)amino}-N-(2-méthylphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-acetamide, 3-amino-N-[1-[[(2-methylphenyl)amino]carbonyl]cyclohexyl]-N-phenyl- [ACD/Index Name]
2-(3-amino(1H-1,2,4-triazol-5-yl))-N-{[N-(2-methylphenyl)carbamoyl]cyclohexyl}-N-phenylacetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.690
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.68
ACD/KOC (pH 5.5): 684.64
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 65.84
ACD/KOC (pH 7.4): 696.89
Polar Surface Area: 117 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 77.3±3.0 dyne/cm
Molar Volume: 324.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  710.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-017  (Modified Grain method)
    Subcooled liquid VP: 8.91E-014 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):  10.36
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.043E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7817
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6602  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2531
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6460
 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):  1.19E-011 Pa (8.91E-014 mm Hg)
  Log Koa (Koawin est  ): 18.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+005 
       Octanol/air (Koa) model:  5.05E+005 
   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 =  41.7739 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.073 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    :  4.363E+005
      Log Koc:  5.640 

 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 = 1.345 (BCF = 22.12)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.238E+014  hours   (9.326E+012 days)
    Half-Life from Model Lake : 2.442E+015  hours   (1.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000336        6.14         1000       
   Water     9.99            4.32e+003    1000       
   Soil      89.9            8.64e+003    1000       
   Sediment  0.126           3.89e+004    0          
     Persistence Time: 5.31e+003 hr




                    

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