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

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

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID5767831

More details:

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

[1-(4,6-Diméthyl-2-pyrimidinyl)-4-méthyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-3-acetic acid, 1-(4,6-dimethyl-2-pyrimidinyl)-2,5-dihydro-4-methyl-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl [1-(4,6-dimethyl-2-pyrimidinyl)-4-methyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetate [ACD/IUPAC Name]
Ethyl-[1-(4,6-dimethyl-2-pyrimidinyl)-4-methyl-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetat [German] [ACD/IUPAC Name]
895820-32-3 [RN]
ethyl 2-[2-(4,6-dimethylpyrimidin-2-yl)-4-methyl-3-oxo-1H-pyrazol-5-yl]acetate

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

ZINC04992877 [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: 495.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.7±29.3 °C
    Index of Refraction: 1.548
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.78
    ACD/LogD (pH 5.5): 1.59
    ACD/BCF (pH 5.5): 9.51
    ACD/KOC (pH 5.5): 174.45
    ACD/LogD (pH 7.4): 1.59
    ACD/BCF (pH 7.4): 9.51
    ACD/KOC (pH 7.4): 174.55
    Polar Surface Area: 84 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 238.8±3.0 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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  1115
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.563E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.29  (KowWin est)
  Log Kaw used:  -9.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8928
   Biowin2 (Non-Linear Model)     :   0.9840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5481  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5208  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0100
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0618
 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):  7.17E-005 Pa (5.38E-007 mm Hg)
  Log Koa (Koawin est  ): 11.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0418 
       Octanol/air (Koa) model:  0.0333 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  0.727 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.4410 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.304 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.41
      Log Koc:  1.911 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.967E-001  L/mol-sec
  Kb Half-Life at pH 8:      40.783  days   
  Kb Half-Life at pH 7:       1.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.290 (BCF = 1.95)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.842E+008  hours   (1.184E+007 days)
    Half-Life from Model Lake : 3.101E+009  hours   (1.292E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000132        1.53         1000       
   Water     36.7            900          1000       
   Soil      63.3            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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