ChemSpider 2D Image | 1-Cyclohexyl-3-methyl-1H-pyrazol-5-amine | C10H17N3

1-Cyclohexyl-3-methyl-1H-pyrazol-5-amine

  • Molecular FormulaC10H17N3
  • Average mass179.262 Da
  • Monoisotopic mass179.142242 Da
  • ChemSpider ID3764880

More details:

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

1-Cyclohexyl-3-methyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Cyclohexyl-3-methyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Cyclohexyl-3-méthyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1H-Pyrazol-5-amine, 1-cyclohexyl-3-methyl- [ACD/Index Name]
56547-82-1 [RN]
MFCD03627812 [MDL number]
2-CYCLOHEXYL-5-METHYL-2H-PYRAZOL-3-YLAMINE
2-cyclohexyl-5-methylpyrazol-3-amine

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

ChemDiv2_001228 [DBID]
EU-0082185 [DBID]
ZINC00049611 [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: 336.3±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 157.2±22.3 °C
    Index of Refraction: 1.625
    Molar Refractivity: 52.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 10.92
    ACD/KOC (pH 5.5): 178.31
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.28
    ACD/KOC (pH 7.4): 233.13
    Polar Surface Area: 44 Å2
    Polarizability: 20.7±0.5 10-24cm3
    Surface Tension: 45.6±7.0 dyne/cm
    Molar Volume: 147.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000259  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  402.2
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8144.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4831
   Biowin2 (Non-Linear Model)     :   0.2959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5932  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1819
   Biowin6 (MITI Non-Linear Model):   0.0835
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4696
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 8.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  3.48E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00278 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.1363 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.4
      Log Koc:  2.216 

 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 = 1.229 (BCF = 16.96)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.405E+004  hours   (585.4 days)
    Half-Life from Model Lake : 1.534E+005  hours   (6391 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.055           1.22         1000       
   Water     22.3            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 989 hr

    Click to predict properties on the Chemicalize site


    Advertisement