ChemSpider 2D Image | Ethyl 2-(4-methyl-1H-pyrazol-1-yl)propanoate | C9H14N2O2

Ethyl 2-(4-methyl-1H-pyrazol-1-yl)propanoate

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID12539844

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

1H-Pyrazole-1-acetic acid, α,4-dimethyl-, ethyl ester [ACD/Index Name]
2-(4-Méthyl-1H-pyrazol-1-yl)propanoate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 2-(4-methyl-1H-pyrazol-1-yl)propanoate [ACD/IUPAC Name]
Ethyl-2-(4-methyl-1H-pyrazol-1-yl)propanoat [German] [ACD/IUPAC Name]
1005650-04-3 [RN]
2-(4-Methylpyrazol-1-yl)propanoic acid ethyl ester
2-(4-Methylpyrazol-1-yl)-propanoic acid ethyl ester
2-(4-Methyl-pyrazol-1-yl)-propionic acid ethyl est
2-(4-Methyl-pyrazol-1-yl)-propionic acid ethyl ester
2-(4-METHYL-PYRAZOL-1-YL)-PROPIONIC ACID ETHYLESTER
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04967322 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 260.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.4±22.6 °C
Index of Refraction: 1.518
Molar Refractivity: 50.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 9.35
ACD/KOC (pH 5.5): 172.32
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 9.35
ACD/KOC (pH 7.4): 172.41
Polar Surface Area: 44 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 35.2±7.0 dyne/cm
Molar Volume: 165.6±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Modified Grain method)
    Subcooled liquid VP: 0.0225 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):  2299
       log Kow used: 1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7898.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -4.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.426
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8896
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8618  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5712
   Biowin6 (MITI Non-Linear Model):   0.6519
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1463
 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):  3 Pa (0.0225 mm Hg)
  Log Koa (Koawin est  ): 6.426
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1E-006 
       Octanol/air (Koa) model:  6.55E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.61E-005 
       Mackay model           :  8E-005 
       Octanol/air (Koa) model:  5.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.5479 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.329 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.81E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.5
      Log Koc:  1.618 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.103E-002  L/mol-sec
  Kb Half-Life at pH 8:     258.513  days   
  Kb Half-Life at pH 7:       7.078  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.534 (BCF = 3.419)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2167  hours   (90.28 days)
    Half-Life from Model Lake : 2.375E+004  hours   (989.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.321           2.66         1000       
   Water     36.9            360          1000       
   Soil      62.7            720          1000       
   Sediment  0.0928          3.24e+003    0          
     Persistence Time: 392 hr




                    

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