ChemSpider 2D Image | 5-Amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile | C14H15ClN4

5-Amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile

  • Molecular FormulaC14H15ClN4
  • Average mass274.749 Da
  • Monoisotopic mass274.098511 Da
  • ChemSpider ID2028896

More details:

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

180903-14-4 [RN]
1H-Pyrazole-4-carbonitrile, 5-amino-3-(4-chlorophenyl)-1-(1,1-dimethylethyl)- [ACD/Index Name]
5-Amino-1-(tert-butyl)-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
5-Amino-1-tert-butyl-3-(4-chlorophenyl)-1H-pyrazole-4-carbonitrile
5-Amino-3-(4-chlorophenyl)-1-(2-methyl-2-propanyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
5-Amino-3-(4-chlorophényl)-1-(2-méthyl-2-propanyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
5-Amino-3-(4-chlorphenyl)-1-(2-methyl-2-propanyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
[180903-14-4] [RN]
1H-Pyrazole-4-carbonitrile,5-amino-3-(4-chlorophenyl)-1-(1,1-dimethylethyl)-
5-AMINO-1-TERT-BUTYL-3-(4-CHLOROPHENYL)PYRAZOLE-4-CARBONITRILE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01935935 [DBID]
ZINC00128602 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 242.1±28.7 °C
    Index of Refraction: 1.614
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.76
    ACD/LogD (pH 5.5): 3.21
    ACD/BCF (pH 5.5): 163.23
    ACD/KOC (pH 5.5): 1335.12
    ACD/LogD (pH 7.4): 3.21
    ACD/BCF (pH 7.4): 163.23
    ACD/KOC (pH 7.4): 1335.12
    Polar Surface Area: 68 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 222.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-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):  8.552
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -8.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3236
   Biowin2 (Non-Linear Model)     :   0.1307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9559  (months      )
   Biowin4 (Primary Survey Model) :   2.9590  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0834
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7987
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 12.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.61 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.3653 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.435 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725
      Log Koc:  2.860 

 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 = 2.039 (BCF = 109.4)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.711E+007  hours   (1.13E+006 days)
    Half-Life from Model Lake : 2.957E+008  hours   (1.232E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000256        6.87         1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.912           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

    Click to predict properties on the Chemicalize site


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