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Search term: YRCLMVBHDXMDGI-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 5-Amino-N-cyclohexyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide | C16H21N5O

5-Amino-N-cyclohexyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide

  • Molecular FormulaC16H21N5O
  • Average mass299.371 Da
  • Monoisotopic mass299.174622 Da
  • ChemSpider ID4998756

More details:

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

1H-1,2,3-Triazole-4-carboxamide, 5-amino-N-cyclohexyl-1-(3-methylphenyl)- [ACD/Index Name]
5-Amino-N-cyclohexyl-1-(3-methylphenyl)-1H-1,2,3-triazol-4-carboxamid [German] [ACD/IUPAC Name]
5-Amino-N-cyclohexyl-1-(3-methylphenyl)-1H-1,2,3-triazole-4-carboxamide [ACD/IUPAC Name]
5-Amino-N-cyclohexyl-1-(3-méthylphényl)-1H-1,2,3-triazole-4-carboxamide [French] [ACD/IUPAC Name]
[5-amino-1-(3-methylphenyl)(1,2,3-triazol-4-yl)]-N-cyclohexylcarboxamide
5-Amino-1-m-tolyl-1H-[1,2,3]triazole-4-carboxylic acid cyclohexylamide
5-amino-N-cyclohexyl-1-(3-methylphenyl)triazole-4-carboxamide
5-amino-N-cyclohexyl-1-(m-tolyl)-1H-1,2,3-triazole-4-carboxamide
887690-36-0 [RN]
MFCD07401871

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

ASN 13846316 [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: 1.682
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.15
    ACD/BCF (pH 5.5): 25.59
    ACD/KOC (pH 5.5): 354.42
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 25.59
    ACD/KOC (pH 7.4): 354.42
    Polar Surface Area: 86 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 222.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.84E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  38.85
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.963E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -15.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6361
   Biowin2 (Non-Linear Model)     :   0.5297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3237
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 18.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  1.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6779 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3062
      Log Koc:  3.486 

 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 = 1.557 (BCF = 36.07)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+014  hours   (1.209E+013 days)
    Half-Life from Model Lake : 3.167E+015  hours   (1.319E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       3.25e-009       7.62         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

    Click to predict properties on the Chemicalize site


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