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

methyl 3-tert-butyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID799533

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

1H-Pyrazole-3-carboxylic acid, 5-(1,1-dimethylethyl)-, methyl ester [ACD/Index Name]
1H-pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-, methyl ester
5-(2-Méthyl-2-propanyl)-1H-pyrazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
methyl 3-tert-butyl-1H-pyrazole-5-carboxylate
Methyl 5-(2-methyl-2-propanyl)-1H-pyrazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-(2-methyl-2-propanyl)-1H-pyrazol-3-carboxylat [German] [ACD/IUPAC Name]
5-tert-Butyl-2H-pyrazole-3-carboxylic acid methyl ester
methyl 3-(tert-butyl)-1H-pyrazole-5-carboxylate
methyl 3-(tert-butyl)pyrazole-5-carboxylate
Methyl 5-(tert-butyl)-1H-pyrazole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00501237 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 308.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±24.6 °C
Index of Refraction: 1.503
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.02
ACD/KOC (pH 5.5): 338.67
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.02
ACD/KOC (pH 7.4): 338.68
Polar Surface Area: 55 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 165.6±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000417  (Modified Grain method)
    Subcooled liquid VP: 0.00157 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):  1549
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9664.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -5.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7246  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5912
   Biowin6 (MITI Non-Linear Model):   0.5764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2600
 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):  0.209 Pa (0.00157 mm Hg)
  Log Koa (Koawin est  ): 7.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-005 
       Octanol/air (Koa) model:  6.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000517 
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2616 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000831 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.52
      Log Koc:  1.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.689 (BCF = 4.881)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.287E+004  hours   (536.4 days)
    Half-Life from Model Lake : 1.405E+005  hours   (5856 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.355           14.1         1000       
   Water     30.6            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.0961          8.1e+003     0          
     Persistence Time: 982 hr




                    

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