ChemSpider 2D Image | 5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile | C8H12N4

5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID2076260

More details:

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

158001-28-6 [RN]
1H-Pyrazole-4-carbonitrile, 5-amino-1-(1,1-dimethylethyl)- [ACD/Index Name]
5-Amino-1-(2-methyl-2-propanyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
5-Amino-1-(2-methyl-2-propanyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-1-(2-méthyl-2-propanyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-amino-1-(tert-butyl)-1H-pyrazole-4-carbonitrile
5-amino-1-tert-butyl-1H-pyrazole-4-carbonitrile
[158001-28-6] [RN]
1H-Pyrazole-4-carbonitrile,5-amino-1-(1,1-dimethylethyl)-
3-[[1-(4,4-Dimethyl-2,6-dioxocyclohexylidene)-3-methylbutyl]amino]-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-alanine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge3_000247 [DBID]
MFCD00128289 [DBID]
ZINC00150418 [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: 325.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.8±23.7 °C
    Index of Refraction: 1.574
    Molar Refractivity: 47.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.74
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.08
    ACD/KOC (pH 5.5): 111.37
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.08
    ACD/KOC (pH 7.4): 111.38
    Polar Surface Area: 68 Å2
    Polarizability: 18.9±0.5 10-24cm3
    Surface Tension: 42.4±7.0 dyne/cm
    Molar Volume: 144.6±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000302  (Modified Grain method)
    Subcooled liquid VP: 0.00177 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):  3716
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.756E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -7.590  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.740
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5587
   Biowin2 (Non-Linear Model)     :   0.8443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4068  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2146
   Biowin6 (MITI Non-Linear Model):   0.0672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1101
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 8.740
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  0.000135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  0.0107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2223 E-12 cm3/molecule-sec
      Half-Life =     1.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.61
      Log Koc:  1.065 

 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 = 0.184 (BCF = 1.529)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+006  hours   (4.97E+004 days)
    Half-Life from Model Lake : 1.301E+007  hours   (5.422E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00789         31.2         1000       
   Water     38.8            900          1000       
   Soil      61.1            1.8e+003     1000       
   Sediment  0.085           8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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