ChemSpider 2D Image | Ethyl [1-(4,6-dimethyl-2-pyrimidinyl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl]acetate | C14H18N4O3

Ethyl [1-(4,6-dimethyl-2-pyrimidinyl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl]acetate

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID12023843

More details:

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

[1-(4,6-Diméthyl-2-pyrimidinyl)-5-hydroxy-4-méthyl-1H-pyrazol-3-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(4,6-dimethyl-2-pyrimidinyl)-5-hydroxy-4-methyl-, ethyl ester [ACD/Index Name]
Ethyl [1-(4,6-dimethyl-2-pyrimidinyl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Ethyl [1-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl]acetate
Ethyl-[1-(4,6-dimethyl-2-pyrimidinyl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
897552-21-5 [RN]
ethyl 2-(1-(4,6-dimethylpyrimidin-2-yl)-5-hydroxy-4-methyl-1H-pyrazol-3-yl)acetate

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 514.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 265.2±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 77.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.23
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 3.32
    ACD/KOC (pH 5.5): 77.72
    ACD/LogD (pH 7.4): -0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.26
    Polar Surface Area: 90 Å2
    Polarizability: 30.7±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 223.5±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-009  (Modified Grain method)
    Subcooled liquid VP: 3.39E-007 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):  533.5
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.158E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -15.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1180
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3831
   Biowin6 (MITI Non-Linear Model):   0.1744
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2975
 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):  4.52E-005 Pa (3.39E-007 mm Hg)
  Log Koa (Koawin est  ): 17.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0664 
       Octanol/air (Koa) model:  7.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.706 
       Mackay model           :  0.842 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2224 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.774 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  455.1
      Log Koc:  2.658 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.579 (BCF = 3.79)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.81E+014  hours   (1.171E+013 days)
    Half-Life from Model Lake : 3.066E+015  hours   (1.277E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.61e-010       6.23         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

    Click to predict properties on the Chemicalize site


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