ChemSpider 2D Image | 2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate | C13H16N4O6

2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate

  • Molecular FormulaC13H16N4O6
  • Average mass324.289 Da
  • Monoisotopic mass324.106995 Da
  • ChemSpider ID4031133

More details:






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

(3,5-Diméthyl-4-nitro-1H-pyrazol-1-yl)acétate de 2-oxo-2-(2-oxo-1-pyrrolidinyl)éthyle [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetic acid, 3,5-dimethyl-4-nitro-, 2-oxo-2-(2-oxo-1-pyrrolidinyl)ethyl ester [ACD/Index Name]
2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate [ACD/IUPAC Name]
2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetat [German] [ACD/IUPAC Name]

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

ZINC06068916 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 533.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.7±30.1 °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: 1.74
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.07
ACD/KOC (pH 5.5): 95.00
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.07
ACD/KOC (pH 7.4): 95.00
Polar Surface Area: 127 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  416.6
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22260 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.901E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5716
   Biowin2 (Non-Linear Model)     :   0.7556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1444
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2577
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  11.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1157 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.171 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  52.21
      Log Koc:  1.718 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.980E-001  L/mol-sec
  Kb Half-Life at pH 8:      16.110  days   
  Kb Half-Life at pH 7:     161.095  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.144 (BCF = 1.394)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.647E+011  hours   (6.864E+009 days)
    Half-Life from Model Lake : 1.797E+012  hours   (7.488E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       9.96e-006       4.34         1000       
   Water     39.4            900          1000       
   Soil      60.5            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr




                    

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