ChemSpider 2D Image | Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate | C9H14N2O2

Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID3621815

More details:

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

1,3,5-Triméthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1,3,5-trimethyl-, ethyl ester [ACD/Index Name]
56079-16-4 [RN]
Ethyl 1,3,5-trimethyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1,3,5-trimethyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD00159644 [MDL number]
[56079-16-4] [RN]
1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
1,3,5-Trimethyl-1H-pyrazole-4-carboxylic acid ethyl ester
1125-29-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bionet2_000695 [DBID]
MFCD00159648 [DBID]
ZINC00402173 [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: 250.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 105.3±25.9 °C
    Index of Refraction: 1.519
    Molar Refractivity: 50.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 16.04
    ACD/KOC (pH 5.5): 253.71
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 16.04
    ACD/KOC (pH 7.4): 253.72
    Polar Surface Area: 44 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 33.3±7.0 dyne/cm
    Molar Volume: 164.7±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00552  (Modified Grain method)
    Subcooled liquid VP: 0.0132 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):  998
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6628.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.20E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -4.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.505
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9443
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7870  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6469
   Biowin6 (MITI Non-Linear Model):   0.6887
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1312
 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):  1.76 Pa (0.0132 mm Hg)
  Log Koa (Koawin est  ): 6.505
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-006 
       Octanol/air (Koa) model:  7.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-005 
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  6.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0697 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.371 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.98
      Log Koc:  1.580 

 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 = 0.861 (BCF = 7.255)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  8.2E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      965.2  hours   (40.22 days)
    Half-Life from Model Lake : 1.064E+004  hours   (443.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.32  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.697           6.74         1000       
   Water     31.2            360          1000       
   Soil      68              720          1000       
   Sediment  0.114           3.24e+003    0          
     Persistence Time: 425 hr

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