ChemSpider 2D Image | ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate | C8H12N2O2

ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID8488754

More details:






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

1,3-Diméthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1,3-dimethyl-, ethyl ester [ACD/Index Name]
85290-76-2 [RN]
ethyl 1,3-dimethyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1,3-dimethyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
T5NNJ A1 C1 DVO2 [WLN]
[85290-76-2]
1,3-Dimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
1,3-dimethyl-4-pyrazolecarboxylic acid ethyl ester
'85290-76-2
More...

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

CCRIS 4693 [DBID]
MFCD00100217 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15808]
    • Safety:

      20/21/22 Novochemy [NC-15808]
      20/21/36/37/39 Novochemy [NC-15808]
      GHS07; GHS09 Novochemy [NC-15808]
      H332; H403 Novochemy [NC-15808]
      IRRITANT Matrix Scientific 054275
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-15808]
      Warning Novochemy [NC-15808]
      Xn Novochemy [NC-15808]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.1±3.0 kJ/mol
Flash Point: 101.3±21.8 °C
Index of Refraction: 1.522
Molar Refractivity: 45.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.84
ACD/KOC (pH 5.5): 178.79
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.84
ACD/KOC (pH 7.4): 178.79
Polar Surface Area: 44 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 35.4±7.0 dyne/cm
Molar Volume: 149.4±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) =  1.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0181  (Modified Grain method)
    Subcooled liquid VP: 0.0322 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):  3419
       log Kow used: 1.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.48  (KowWin est)
  Log Kaw used:  -4.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8963
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8928  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6554
   Biowin6 (MITI Non-Linear Model):   0.7334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4076
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.29 Pa (0.0322 mm Hg)
  Log Koa (Koawin est  ): 5.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-007 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.59E-005 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9075 E-12 cm3/molecule-sec
      Half-Life =     0.898 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.779 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.5
      Log Koc:  1.352 

 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 = 0.439 (BCF = 2.749)
       log Kow used: 1.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.43E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1023  hours   (42.64 days)
    Half-Life from Model Lake : 1.127E+004  hours   (469.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.9             21.6         1000       
   Water     37.4            360          1000       
   Soil      60.6            720          1000       
   Sediment  0.0879          3.24e+003    0          
     Persistence Time: 403 hr




                    

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