ChemSpider 2D Image | 3-(4-tert-butylphenyl)-1H-pyrazol-5-amine | C13H17N3

3-(4-tert-butylphenyl)-1H-pyrazol-5-amine

  • Molecular FormulaC13H17N3
  • Average mass215.294 Da
  • Monoisotopic mass215.142242 Da
  • ChemSpider ID2097140

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

1H-Pyrazol-3-amine, 5-[4-(1,1-dimethylethyl)phenyl]- [ACD/Index Name]
3-(4-tert-butylphenyl)-1H-pyrazol-5-amine
3-[4-(tert-butyl)phenyl]-1H-pyrazol-5-amine
5-(4-tert-butylphenyl)-1H-pyrazol-3-amine
5-[4-(2-Methyl-2-propanyl)phenyl]-1H-pyrazol-3-amin [German] [ACD/IUPAC Name]
5-[4-(2-Methyl-2-propanyl)phenyl]-1H-pyrazol-3-amine [ACD/IUPAC Name]
5-[4-(2-Méthyl-2-propanyl)phényl]-1H-pyrazol-3-amine [French] [ACD/IUPAC Name]
907987-76-2 [RN]
[5-(4-tert-butylphenyl)-1H-pyrazol-3-yl]amine
3-(4-(tert-Butyl)phenyl)-1H-pyrazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge3_003279 [DBID]
MLS000118321 [DBID]
SMR000095263 [DBID]
ZINC00165513 [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: 422.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 238.8±12.6 °C
    Index of Refraction: 1.591
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 308.23
    ACD/KOC (pH 5.5): 2049.10
    ACD/LogD (pH 7.4): 3.63
    ACD/BCF (pH 7.4): 338.11
    ACD/KOC (pH 7.4): 2247.76
    Polar Surface Area: 55 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 195.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.37E-007  (Modified Grain method)
    Subcooled liquid VP: 8.29E-006 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):  143.7
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  338.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.615E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -7.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2274
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3763  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0239
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4918
 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):  0.00111 Pa (8.29E-006 mm Hg)
  Log Koa (Koawin est  ): 10.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00271 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0893 
       Mackay model           :  0.178 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 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): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  709.5
      Log Koc:  2.851 

 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 = 1.468 (BCF = 29.35)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+006  hours   (1.382E+005 days)
    Half-Life from Model Lake : 3.618E+007  hours   (1.508E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00218         1.28         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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