ChemSpider 2D Image | Ethyl 1-(2,4-dinitrophenyl)-3-methyl-1H-pyrazole-4-carboxylate | C13H12N4O6

Ethyl 1-(2,4-dinitrophenyl)-3-methyl-1H-pyrazole-4-carboxylate

  • Molecular FormulaC13H12N4O6
  • Average mass320.258 Da
  • Monoisotopic mass320.075684 Da
  • ChemSpider ID9035467

More details:

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

1-(2,4-Dinitrophényl)-3-méthyl-1H-pyrazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxylic acid, 1-(2,4-dinitrophenyl)-3-methyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(2,4-dinitrophenyl)-3-methyl-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-1-(2,4-dinitrophenyl)-3-methyl-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]
1-(2,4-Dinitro-phenyl)-3-methyl-1H-pyrazole-4-carboxylic acid ethyl ester
1H-PYRAZOLE-4-CARBOXYLIC ACID, 1-(2,4-DINITROPHENYL)-3-METHYL-, ETHYLESTER

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

Density: 1.5±0.1 g/cm3
Boiling Point: 469.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±28.7 °C
Index of Refraction: 1.648
Molar Refractivity: 77.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 51.89
ACD/KOC (pH 5.5): 587.87
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 51.89
ACD/KOC (pH 7.4): 587.87
Polar Surface Area: 136 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 63.3±7.0 dyne/cm
Molar Volume: 213.1±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) =  2.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-009  (Modified Grain method)
    Subcooled liquid VP: 3.15E-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):  38.8
       log Kow used: 2.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.908E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.33  (KowWin est)
  Log Kaw used:  -13.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2138
   Biowin2 (Non-Linear Model)     :   0.1301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2176  (months      )
   Biowin4 (Primary Survey Model) :   3.3293  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1479
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2273
 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):  4.2E-005 Pa (3.15E-007 mm Hg)
  Log Koa (Koawin est  ): 15.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0714 
       Octanol/air (Koa) model:  652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.721 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8244 E-12 cm3/molecule-sec
      Half-Life =     0.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.786 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  712.6
      Log Koc:  2.853 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 2.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.319E+011  hours   (2.216E+010 days)
    Half-Life from Model Lake : 5.802E+012  hours   (2.418E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.60  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       5.6e-008        21.7         1000       
   Water     17              1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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