ChemSpider 2D Image | N-Isopropyl-1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide | C9H14N4O3

N-Isopropyl-1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide

  • Molecular FormulaC9H14N4O3
  • Average mass226.232 Da
  • Monoisotopic mass226.106583 Da
  • ChemSpider ID738007

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

1H-Pyrazole-3-carboxamide, 1,5-dimethyl-N-(1-methylethyl)-4-nitro- [ACD/Index Name]
N-Isopropyl-1,5-dimethyl-4-nitro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-Isopropyl-1,5-dimethyl-4-nitro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-Isopropyl-1,5-diméthyl-4-nitro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1,5-Dimethyl-4-nitro-1H-pyrazole-3-carboxylic acid isopropylamide
1,5-dimethyl-4-nitro-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
1,5-dimethyl-4-nitro-N-propan-2-ylpyrazole-3-carboxamide
4-nitro-N-isopropyl-1,5-dimethyl-1H-pyrazole-3-carboxamide
515832-56-1 [RN]
AC1LHVSI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926662 [DBID]
ZINC00376073 [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: 365.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.1±3.0 kJ/mol
    Flash Point: 174.6±27.9 °C
    Index of Refraction: 1.596
    Molar Refractivity: 57.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.77
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.22
    ACD/KOC (pH 5.5): 61.64
    ACD/LogD (pH 7.4): 0.76
    ACD/BCF (pH 7.4): 2.22
    ACD/KOC (pH 7.4): 61.64
    Polar Surface Area: 93 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 47.3±7.0 dyne/cm
    Molar Volume: 168.4±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-007  (Modified Grain method)
    Subcooled liquid VP: 9.74E-006 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):  429.9
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23598 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.472E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -10.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5996
   Biowin2 (Non-Linear Model)     :   0.6355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0299
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7222
 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):  0.0013 Pa (9.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00231 
       Octanol/air (Koa) model:  0.592 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.077 
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0606 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.36
      Log Koc:  1.606 

 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 = 0.635 (BCF = 4.312)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.616E+009  hours   (6.733E+007 days)
    Half-Life from Model Lake : 1.763E+010  hours   (7.345E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       6.38e-006       5.13         1000       
   Water     28.3            900          1000       
   Soil      71.6            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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