ChemSpider 2D Image | Ethyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethoxy]benzoate | C16H18N2O4

Ethyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethoxy]benzoate

  • Molecular FormulaC16H18N2O4
  • Average mass302.325 Da
  • Monoisotopic mass302.126648 Da
  • ChemSpider ID4114364

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

4-[2-(3,5-Diméthyl-1H-pyrazol-1-yl)-2-oxoéthoxy]benzoate d'éthyle [French] [ACD/IUPAC Name]
4-[2-(3,5-Dimethyl-pyrazol-1-yl)-2-oxo-ethoxy]-benzoic acid ethyl ester
Benzoic acid, 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethoxy]-, ethyl ester [ACD/Index Name]
Ethyl 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethoxy]benzoate [ACD/IUPAC Name]
Ethyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxoethoxy]benzoat [German] [ACD/IUPAC Name]
944780-45-4 [RN]
AC1NK5QU
AGN-PC-0LJMWH
AKOS000501508
ARONIS010938
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 13298582 [DBID]
ZINC04943298 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 476.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.7±31.5 °C
    Index of Refraction: 1.561
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.74
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 130.73
    ACD/KOC (pH 5.5): 1138.98
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 130.73
    ACD/KOC (pH 7.4): 1138.99
    Polar Surface Area: 70 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 253.6±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-007  (Modified Grain method)
    Subcooled liquid VP: 5.05E-006 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):  29.48
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  637.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.537E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0190
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5749
   Biowin6 (MITI Non-Linear Model):   0.4158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0623
 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):  0.000673 Pa (5.05E-006 mm Hg)
  Log Koa (Koawin est  ): 10.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00446 
       Octanol/air (Koa) model:  0.0127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.139 
       Mackay model           :  0.263 
       Octanol/air (Koa) model:  0.504 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2067 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.201 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124
      Log Koc:  2.093 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.963E-002  L/mol-sec
  Kb Half-Life at pH 8:     202.433  days   
  Kb Half-Life at pH 7:       5.542  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.650 (BCF = 44.63)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.921E+006  hours   (8.003E+004 days)
    Half-Life from Model Lake : 2.095E+007  hours   (8.731E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00448         1.24         1000       
   Water     13.2            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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