ChemSpider 2D Image | 5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid | C14H16N2O2

5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC14H16N2O2
  • Average mass244.289 Da
  • Monoisotopic mass244.121185 Da
  • ChemSpider ID531322

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-1-phenyl- [ACD/Index Name]
286435-97-0 [RN]
5-(2-Methyl-2-propanyl)-1-phenyl-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-(2-Methyl-2-propanyl)-1-phenyl-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
5-(tert-butyl)-1-phenyl-1H-pyrazole-3-carboxylic acid
5-tert-butyl-1-phenyl-1H-pyrazole-3-carboxylic acid
Acide 5-(2-méthyl-2-propanyl)-1-phényl-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]
5-(tert-butyl)-1-phenylpyrazole-3-carboxylic acid
5-tert-butyl-1-phenylpyrazole-3-carboxylic acid
5-tert-butyl-1-phenyl-pyrazole-3-carboxylic acid
More...

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

A2788/0117831 [DBID]
BAS 05017589 [DBID]
Maybridge1_005884 [DBID]
MLS000076404 [DBID]
SMR000013138 [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: 398.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 194.7±24.6 °C
Index of Refraction: 1.575
Molar Refractivity: 70.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 18.13
ACD/KOC (pH 5.5): 113.54
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.32
Polar Surface Area: 55 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 213.8±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.91E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-005 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):  20.87
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.103E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -10.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7523
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4805
   Biowin6 (MITI Non-Linear Model):   0.2883
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1743
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 14.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  35.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.0465 E-12 cm3/molecule-sec
      Half-Life =     0.411 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  234.4
      Log Koc:  2.370 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+009  hours   (5.471E+007 days)
    Half-Life from Model Lake : 1.432E+010  hours   (5.968E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       5.52e-006       9.86         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

Click to predict properties on the Chemicalize site


Advertisement