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Search term: MF = 'C_{8}H_{13}N_{3}'
ChemSpider 2D Image | 4-(1H-Pyrazol-3-yl)piperidine | C8H13N3

4-(1H-Pyrazol-3-yl)piperidine

  • Molecular FormulaC8H13N3
  • Average mass151.209 Da
  • Monoisotopic mass151.110947 Da
  • ChemSpider ID13589529

More details:

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

278798-08-6 [RN]
4-(1H-Pyrazol-3-yl)piperidin [German] [ACD/IUPAC Name]
4-(1H-Pyrazol-3-yl)piperidine [ACD/IUPAC Name]
4-(1H-Pyrazol-3-yl)pipéridine [French] [ACD/IUPAC Name]
Piperidine, 4-(1H-pyrazol-3-yl)- [ACD/Index Name]
PIPERIDINE,4-(1H-PYRAZOL-3-YL)-
[278798-08-6] [RN]
4-(1H-Pyrazol-5-yl)piperidine
4-(1H-Pyrazol-5-yl)-piperidine
4-(2H-PYRAZOL-3-YL)PIPERIDINE
More...

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

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 331.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.4±3.0 kJ/mol
    Flash Point: 154.2±25.9 °C
    Index of Refraction: 1.540
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.49
    ACD/LogD (pH 5.5): -2.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.84
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 41 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 46.1±3.0 dyne/cm
    Molar Volume: 138.2±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000156  (Modified Grain method)
    Subcooled liquid VP: 0.000857 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):  1.331e+005
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5806e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.332E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -7.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8841
   Biowin2 (Non-Linear Model)     :   0.9275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8146  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3812
   Biowin6 (MITI Non-Linear Model):   0.3373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2611
 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):  0.114 Pa (0.000857 mm Hg)
  Log Koa (Koawin est  ): 8.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  4.91E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000947 
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.00391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.5379 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  207.3
      Log Koc:  2.317 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  9.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.586E+005  hours   (3.161E+004 days)
    Half-Life from Model Lake : 8.276E+006  hours   (3.448E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0193          1.46         1000       
   Water     36.3            360          1000       
   Soil      63.6            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 566 hr

    Click to predict properties on the Chemicalize site


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