ChemSpider 2D Image | 1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](methyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide | C19H26N6O3

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

  • Molecular FormulaC19H26N6O3
  • Average mass386.448 Da
  • Monoisotopic mass386.206635 Da
  • ChemSpider ID1068303

More details:

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

1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](methyl)amino}-N-(4-methoxyphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
1-{[(3-Amino-1H-1,2,4-triazol-5-yl)acetyl](methyl)amino}-N-(4-methoxyphenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
1-{[2-(3-Amino-1H-1,2,4-triazol-5-yl)acétyl](méthyl)amino}-N-(4-méthoxyphényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-acetamide, 3-amino-N-[1-[[(4-methoxyphenyl)amino]carbonyl]cyclohexyl]-N-methyl- [ACD/Index Name]
1-{[2-(5-Amino-2H-[1,2,4]triazol-3-yl)-acetyl]-methyl-amino}-cyclohexanecarboxylic acid (4-methoxy-phenyl)-amide
2-(3-amino(1H-1,2,4-triazol-5-yl))-N-{[N-(4-methoxyphenyl)carbamoyl]cyclohexyl}-N-methylacetamide

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

A2705/0115091 [DBID]
ZINC01087890 [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: 1.619
Molar Refractivity: 103.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.75
ACD/KOC (pH 5.5): 105.01
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.92
ACD/KOC (pH 7.4): 108.80
Polar Surface Area: 126 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 70.0±5.0 dyne/cm
Molar Volume: 293.5±5.0 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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-015  (Modified Grain method)
    Subcooled liquid VP: 3.65E-012 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):  265.8
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8558.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.872E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -17.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7528
   Biowin2 (Non-Linear Model)     :   0.8908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7567  (months      )
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0025
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9964
 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):  4.87E-010 Pa (3.65E-012 mm Hg)
  Log Koa (Koawin est  ): 18.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E+003 
       Octanol/air (Koa) model:  1.06E+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 =  41.6368 E-12 cm3/molecule-sec
      Half-Life =     0.257 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.083 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    :  6050
      Log Koc:  3.782 

 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 = 0.332 (BCF = 2.15)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.282E+015  hours   (3.868E+014 days)
    Half-Life from Model Lake : 1.013E+017  hours   (4.219E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       5.95e-007       6.17         1000       
   Water     37.9            1.44e+003    1000       
   Soil      62              2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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