ChemSpider 2D Image | 5-AMINO-3-TERT-BUTYL-1-METHYLPYRAZOLE | C8H15N3

5-AMINO-3-TERT-BUTYL-1-METHYLPYRAZOLE

  • Molecular FormulaC8H15N3
  • Average mass153.225 Da
  • Monoisotopic mass153.126602 Da
  • ChemSpider ID2016981

More details:

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

118430-73-2 [RN]
1H-Pyrazol-5-amine, 3-(1,1-dimethylethyl)-1-methyl- [ACD/Index Name]
1-Methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
1-Methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
1-Méthyl-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
3-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-5-amine
3-tert-Butyl-1-methyl-1H-pyrazol-5-amine
5-AMINO-3-TERT-BUTYL-1-METHYLPYRAZOLE
MFCD00068002 [MDL number]
[118430-73-2] [RN]
More...

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

CCRIS 4693 [DBID]
Maybridge4_002215 [DBID]
SDCCGMLS-0066125.P001 [DBID]
ZINC00157181 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar B20095
      36/37/38 Alfa Aesar B20095
      H315-H319-H335 Alfa Aesar B20095
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20095
      Warning Alfa Aesar B20095
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B20095

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

Density: 1.0±0.1 g/cm3
Boiling Point: 266.7±28.0 °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: 115.1±24.0 °C
Index of Refraction: 1.533
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.73
ACD/KOC (pH 5.5): 116.57
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.60
ACD/KOC (pH 7.4): 134.25
Polar Surface Area: 44 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 146.9±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00913  (Modified Grain method)
    Subcooled liquid VP: 0.0222 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):  3168
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.811E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -5.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2569
   Biowin2 (Non-Linear Model)     :   0.0575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1761
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1897
 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):  2.96 Pa (0.0222 mm Hg)
  Log Koa (Koawin est  ): 7.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  3.33E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.66E-005 
       Mackay model           :  8.11E-005 
       Octanol/air (Koa) model:  0.000266 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6378 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.88E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.05
      Log Koc:  1.492 

 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 = 0.531 (BCF = 3.394)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.008E+004  hours   (420 days)
    Half-Life from Model Lake : 1.101E+005  hours   (4587 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  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       0.0823          1.28         1000       
   Water     38.5            900          1000       
   Soil      61.3            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 729 hr

Click to predict properties on the Chemicalize site


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