ChemSpider 2D Image | 2-(pentan-3-yl)pyrazol-3-amine | C8H15N3

2-(pentan-3-yl)pyrazol-3-amine

  • Molecular FormulaC8H15N3
  • Average mass153.225 Da
  • Monoisotopic mass153.126602 Da
  • ChemSpider ID16806718

More details:

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

1-(3-Pentanyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-(3-Pentanyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-(3-Pentanyl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
1-(pentan-3-yl)-1H-pyrazol-5-amine
1H-Pyrazol-5-amine, 1-(1-ethylpropyl)- [ACD/Index Name]
2-(1-ETHYL-PROPYL)-2H-PYRAZOL-3-YLAMINE
2-(pentan-3-yl)pyrazol-3-amine
90206-24-9 [RN]
[90206-24-9] [RN]
1-(1-ethylpropyl)-1H-pyrazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08457389 [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: 266.6±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.0±19.8 °C
    Index of Refraction: 1.547
    Molar Refractivity: 45.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.64
    ACD/KOC (pH 5.5): 118.32
    ACD/LogD (pH 7.4): 1.32
    ACD/BCF (pH 7.4): 5.93
    ACD/KOC (pH 7.4): 124.35
    Polar Surface Area: 44 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 37.5±7.0 dyne/cm
    Molar Volume: 143.2±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00712  (Modified Grain method)
    Subcooled liquid VP: 0.0156 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):  3286
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.369E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -5.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.2546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1640
   Biowin6 (MITI Non-Linear Model):   0.1105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0944
 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):  2.08 Pa (0.0156 mm Hg)
  Log Koa (Koawin est  ): 7.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  2.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.21E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000211 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5672 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.37E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.54
      Log Koc:  1.695 

 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 = 0.516 (BCF = 3.284)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  8.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8380  hours   (349.2 days)
    Half-Life from Model Lake : 9.152E+004  hours   (3813 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.083           1.25         1000       
   Water     39.1            900          1000       
   Soil      60.7            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 717 hr

    Click to predict properties on the Chemicalize site


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