ChemSpider 2D Image | N-(5-Cyclohexyl-1H-1,2,4-triazol-3-yl)cyclohexanecarboxamide | C15H24N4O

N-(5-Cyclohexyl-1H-1,2,4-triazol-3-yl)cyclohexanecarboxamide

  • Molecular FormulaC15H24N4O
  • Average mass276.377 Da
  • Monoisotopic mass276.195007 Da
  • ChemSpider ID843945

More details:

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

cyclohexanecarboxamide, N-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-
Cyclohexanecarboxamide, N-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)- [ACD/Index Name]
N-(5-Cyclohexyl-1H-1,2,4-triazol-3-yl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
N-(5-Cyclohexyl-1H-1,2,4-triazol-3-yl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(5-Cyclohexyl-1H-1,2,4-triazol-3-yl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
{N}-(3-cyclohexyl-1{H}-1,2,4-triazol-5-yl)cyclohexanecarboxamide
696649-81-7 [RN]
Cyclohexanecarboxylic acid (5-cyclohexyl-2H-[1,2,4]triazol-3-yl)-amide
Cyclohexanecarboxylic acid, (5-cyclohexyl-2H-[1,2,4]triazol-3-yl)amide
cyclohexyl-N-(3-cyclohexyl(1H-1,2,4-triazol-5-yl))carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000065061 [DBID]
SMR000078450 [DBID]
ZERO/005134 [DBID]
ZINC00614883 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.589
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 179.77
ACD/KOC (pH 5.5): 1429.17
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.39
ACD/KOC (pH 7.4): 1434.08
Polar Surface Area: 71 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 231.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-010  (Modified Grain method)
    Subcooled liquid VP: 5E-008 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):  1.827
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  719.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8808
   Biowin2 (Non-Linear Model)     :   0.9131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2165
   Biowin6 (MITI Non-Linear Model):   0.1121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9738
 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):  6.67E-006 Pa (5E-008 mm Hg)
  Log Koa (Koawin est  ): 14.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.45 
       Octanol/air (Koa) model:  41.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.5015 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.82E+004
      Log Koc:  4.260 

 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 = 2.874 (BCF = 747.7)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.526E+008  hours   (6.357E+006 days)
    Half-Life from Model Lake : 1.664E+009  hours   (6.935E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       0.00107         10.1         1000       
   Water     9.61            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  9.9             8.1e+003     0          
     Persistence Time: 2.04e+003 hr

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