ChemSpider 2D Image | 1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](4-methylphenyl)amino}-N-(2-methylphenyl)cyclohexanecarboxamide | C25H30N6O2

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

  • Molecular FormulaC25H30N6O2
  • Average mass446.545 Da
  • Monoisotopic mass446.243011 Da
  • ChemSpider ID1078958

More details:

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

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

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

A2844/0120023 [DBID]
ZINC01107130 [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: 1.681
Molar Refractivity: 128.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 152.55
ACD/KOC (pH 5.5): 1265.16
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 155.34
ACD/KOC (pH 7.4): 1288.27
Polar Surface Area: 117 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 74.2±3.0 dyne/cm
Molar Volume: 340.9±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-017  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  2.882
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2502 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.689E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -15.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.5378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5323  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1469  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2616
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1406
 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):  5.79E-012 Pa (4.34E-014 mm Hg)
  Log Koa (Koawin est  ): 18.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E+005 
       Octanol/air (Koa) model:  1.58E+006 
   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 =  44.7142 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.870 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    :  7.066E+005
      Log Koc:  5.849 

 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 = 1.766 (BCF = 58.38)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  6E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.062E+014  hours   (8.592E+012 days)
    Half-Life from Model Lake :  2.25E+015  hours   (9.373E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.000594        5.74         1000       
   Water     5.8             4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.276           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

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