ChemSpider 2D Image | N-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-4-nitro-1H-pyrazole-3-carboxamide | C12H16N6O3

N-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-4-nitro-1H-pyrazole-3-carboxamide

  • Molecular FormulaC12H16N6O3
  • Average mass292.294 Da
  • Monoisotopic mass292.128387 Da
  • ChemSpider ID737994

More details:

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

1H-Pyrazole-3-carboxamide, N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-4-nitro- [ACD/Index Name]
N-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-4-nitro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
N-[(1,5-Dimethyl-1H-pyrazol-4-yl)methyl]-N,1-dimethyl-4-nitro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
N-[(1,5-Diméthyl-1H-pyrazol-4-yl)méthyl]-N,1-diméthyl-4-nitro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-Methyl-4-nitro-1H-pyrazole-3-carboxylic acid (1,5-dimethyl-1H-pyrazol-4-ylmethyl)-methyl-amide
515832-41-4 [RN]
AC1LHVRF
AGN-PC-0JWWXA
CHEMBL1461658
HMS2562N20
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926633 [DBID]
MLS000702531 [DBID]
SMR000228325 [DBID]
ZINC00376055 [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: 543.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.6±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 76.5±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -1.59
    ACD/LogD (pH 5.5): -0.01
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 23.57
    ACD/LogD (pH 7.4): -0.01
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 23.58
    Polar Surface Area: 102 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 54.9±7.0 dyne/cm
    Molar Volume: 209.8±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.95E-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):  1486
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.701E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -13.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5682
   Biowin2 (Non-Linear Model)     :   0.4056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2150
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7545
 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):  9.27E-005 Pa (6.95E-007 mm Hg)
  Log Koa (Koawin est  ): 14.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  35 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.721 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.3210 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.63 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.32
      Log Koc:  1.828 

 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: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.248E+012  hours   (5.2E+010 days)
    Half-Life from Model Lake : 1.362E+013  hours   (5.673E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.8e-008        1.94         1000       
   Water     43.5            900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

    Click to predict properties on the Chemicalize site


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