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ChemSpider 2D Image | Ethyl 3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-1-acetate | C16H18N4O5

Ethyl 3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-1-acetate

  • Molecular FormulaC16H18N4O5
  • Average mass346.338 Da
  • Monoisotopic mass346.127716 Da
  • ChemSpider ID1241072

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

{3,5-Diméthyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazol-1-yl}acétate d'éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-, ethyl ester [ACD/Index Name]
955965-09-0 [RN]
Ethyl {3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazol-1-yl}acetate [ACD/IUPAC Name]
Ethyl 3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazole-1-acetate
Ethyl-{3,5-dimethyl-4-[(3-nitrobenzoyl)amino]-1H-pyrazol-1-yl}acetat [German] [ACD/IUPAC Name]
[3,5-Dimethyl-4-(3-nitro-benzoylamino)-pyrazol-1-yl]-acetic acid ethyl ester
ethyl (3,5-dimethyl-4-{[(3-nitrophenyl)carbonyl]amino}-1H-pyrazol-1-yl)acetate
ethyl 2-(3,5-dimethyl-4-(3-nitrobenzamido)-1H-pyrazol-1-yl)acetate
ethyl 2-[3,5-dimethyl-4-[(3-nitrobenzoyl)amino]pyrazol-1-yl]acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3639/0154458 [DBID]
ZINC01427199 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 435.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.9±28.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 89.4±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.06
    ACD/BCF (pH 5.5): 21.70
    ACD/KOC (pH 5.5): 314.93
    ACD/LogD (pH 7.4): 2.06
    ACD/BCF (pH 7.4): 21.72
    ACD/KOC (pH 7.4): 315.11
    Polar Surface Area: 119 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 257.1±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-011  (Modified Grain method)
    Subcooled liquid VP: 5.97E-009 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):  31.39
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.184 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.272E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -13.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7713
   Biowin2 (Non-Linear Model)     :   0.9709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2005  (months      )
   Biowin4 (Primary Survey Model) :   3.5370  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1796
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9269
 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):  7.96E-007 Pa (5.97E-009 mm Hg)
  Log Koa (Koawin est  ): 16.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.77 
       Octanol/air (Koa) model:  4.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.4454 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 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 = 1.038 (BCF = 10.91)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.021E+012  hours   (1.675E+011 days)
    Half-Life from Model Lake : 4.386E+013  hours   (1.828E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       3.81e-007       6.68         1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.103           1.3e+004     0          
     Persistence Time: 2.15e+003 hr

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