ChemSpider 2D Image | 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid | C9H14N2O2

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

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID628944

More details:

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

1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-methyl- [ACD/Index Name]
1-Methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
1-Methyl-3-(2-methyl-2-propanyl)-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylic acid
Acide 1-méthyl-3-(2-méthyl-2-propanyl)-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
175277-11-9 [RN]
3-(tert-Butyl)-1-methyl-1H-pyrazole-5-carboxylic acid
3-(tert-butyl)-1-methylpyrazole-5-carboxylic acid

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

BAS 14036538 [DBID]
Maybridge1_008671 [DBID]
MFCD00173812 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 317.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 146.0±24.6 °C
Index of Refraction: 1.534
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.49
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 55 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 37.1±7.0 dyne/cm
Molar Volume: 160.9±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000181  (Modified Grain method)
    Subcooled liquid VP: 0.0013 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):  482.1
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2194.9 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 :   4.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.002E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -6.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6537
   Biowin2 (Non-Linear Model)     :   0.7540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6245
   Biowin6 (MITI Non-Linear Model):   0.5761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3537
 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):  0.173 Pa (0.0013 mm Hg)
  Log Koa (Koawin est  ): 9.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.73E-005 
       Octanol/air (Koa) model:  0.000369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000625 
       Mackay model           :  0.00138 
       Octanol/air (Koa) model:  0.0287 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7951 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.05
      Log Koc:  1.002 

 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: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.932E+005  hours   (8052 days)
    Half-Life from Model Lake : 2.108E+006  hours   (8.784E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0324          11.3         1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.54e+003 hr


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