ChemSpider 2D Image | Ethyl 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate | C11H18N2O2

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

  • Molecular FormulaC11H18N2O2
  • Average mass210.273 Da
  • Monoisotopic mass210.136826 Da
  • ChemSpider ID2078082

More details:

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

133261-10-6 [RN]
1H-Pyrazole-5-carboxylic acid, 3-(1,1-dimethylethyl)-1-methyl-, ethyl ester [ACD/Index Name]
1-Méthyl-3-(2-méthyl-2-propanyl)-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 1-methyl-3-(2-methyl-2-propanyl)-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl 3-tert-butyl-1-methyl-1H-pyrazole-5-carboxylate
Ethyl-1-methyl-3-(2-methyl-2-propanyl)-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
1-Boc-3-Pyrrolidinecarbaldehyde
ethyl 3-(tert-butyl)-1-methyl-1H-pyrazole-5-carboxylate
ETHYL 3-(TERT-BUTYL)-1-METHYL-1H-PYRAZOLE-5-CARBOXYLATE TECH.
ethyl 3-(tert-butyl)-1-methylpyrazole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC00166089 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 299.2±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.9±3.0 kJ/mol
    Flash Point: 134.8±24.0 °C
    Index of Refraction: 1.503
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.16
    ACD/LogD (pH 5.5): 2.55
    ACD/BCF (pH 5.5): 50.67
    ACD/KOC (pH 5.5): 577.94
    ACD/LogD (pH 7.4): 2.55
    ACD/BCF (pH 7.4): 50.67
    ACD/KOC (pH 7.4): 577.96
    Polar Surface Area: 44 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 32.3±7.0 dyne/cm
    Molar Volume: 201.5±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00186  (Modified Grain method)
    Subcooled liquid VP: 0.00564 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):  144.9
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.552E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -4.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6377
   Biowin2 (Non-Linear Model)     :   0.9152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6626  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5576
   Biowin6 (MITI Non-Linear Model):   0.4868
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2064
 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):  0.752 Pa (0.00564 mm Hg)
  Log Koa (Koawin est  ): 6.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-006 
       Octanol/air (Koa) model:  2.39E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000319 
       Octanol/air (Koa) model:  0.000191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2247 E-12 cm3/molecule-sec
      Half-Life =     0.529 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000232 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.15
      Log Koc:  1.996 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.488 (BCF = 30.77)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      489.4  hours   (20.39 days)
    Half-Life from Model Lake :       5461  hours   (227.5 days)

 Removal In Wastewater Treatment:
    Total removal:               4.63  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.511           12.7         1000       
   Water     20.2            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.325           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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