ChemSpider 2D Image | Ethyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate | C12H11N3O4

Ethyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate

  • Molecular FormulaC12H11N3O4
  • Average mass261.233 Da
  • Monoisotopic mass261.074951 Da
  • ChemSpider ID1222084

More details:

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

1025724-57-5 [RN]
1H-Pyrazole-5-carboxylic acid, 3-(3-nitrophenyl)-, ethyl ester [ACD/Index Name]
3-(3-Nitrophényl)-1H-pyrazole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-(3-nitrophenyl)-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Ethyl-3-(3-nitrophenyl)-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
5-(3-Nitro-phenyl)-1H-pyrazole-3-carboxylic acid ethyl ester
8-Azaspiro[4.5]decane [ACD/Index Name] [ACD/IUPAC Name]
atoms 19 bonds 20
Ethyl-3-(3-nitrophenyl)pyrazole-5-carboxylate
MFCD03787571 [MDL number]

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

ZINC01393761 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.8±28.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 66.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 2.40
    ACD/BCF (pH 5.5): 39.29
    ACD/KOC (pH 5.5): 481.71
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 38.87
    ACD/KOC (pH 7.4): 476.60
    Polar Surface Area: 101 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 59.4±3.0 dyne/cm
    Molar Volume: 192.5±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) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-008  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  174.5
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  339.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.881E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.7047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5925  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1820
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  0.00012 Pa (9.03E-007 mm Hg)
  Log Koa (Koawin est  ): 11.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0249 
       Octanol/air (Koa) model:  0.0586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.474 
       Mackay model           :  0.666 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3718 E-12 cm3/molecule-sec
      Half-Life =     0.865 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.57 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  366.1
      Log Koc:  2.564 

 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 = 0.814 (BCF = 6.521)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.888E+007  hours   (4.12E+006 days)
    Half-Life from Model Lake : 1.079E+009  hours   (4.495E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       0.000206        20.7         1000       
   Water     23.6            900          1000       
   Soil      76.3            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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