ChemSpider 2D Image | 1-Methyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide | C12H17N5O4

1-Methyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide

  • Molecular FormulaC12H17N5O4
  • Average mass295.294 Da
  • Monoisotopic mass295.128052 Da
  • ChemSpider ID3956090

More details:

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

1H-Pyrazole-3-carboxamide, 1-methyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]- [ACD/Index Name]
1-Methyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-Méthyl-4-nitro-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
(1-methyl-4-nitropyrazol-3-yl)-N-[3-(2-oxopyrrolidinyl)propyl]carboxamide
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid [3-(2-oxo-pyrrolidin-1-yl)-propyl]-amide
1-METHYL-4-NITRO-N-[3-(2-OXOPYRROLIDIN-1-YL)PROPYL]-1H-PYRAZOLE-3-CARBOXAMIDE
1-METHYL-4-NITRO-N-[3-(2-OXOPYRROLIDIN-1-YL)PROPYL]PYRAZOLE-3-CARBOXAMIDE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 595.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 73.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.66
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.72
ACD/LogD (pH 7.4): -0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.72
Polar Surface Area: 113 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 198.9±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-011  (Modified Grain method)
    Subcooled liquid VP: 9.6E-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):  138.9
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0097e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -13.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7222
   Biowin2 (Non-Linear Model)     :   0.8441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2686  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7242  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1153
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9708
 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):  1.28E-006 Pa (9.6E-009 mm Hg)
  Log Koa (Koawin est  ): 14.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34 
       Octanol/air (Koa) model:  37.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7703 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.68
      Log Koc:  1.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.994E+012  hours   (1.248E+011 days)
    Half-Life from Model Lake : 3.267E+013  hours   (1.361E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.27e-007       6.3          1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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