ChemSpider 2D Image | 1-(Adamantan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide | C19H24N6O3

1-(Adamantan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID3583670

More details:

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

1-(Adamantan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1H-pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide [ACD/IUPAC Name]
1-(Adamantan-1-yl)-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]-4-nitro-1H-pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-3-carboxamide, N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
1-(1-adamantyl)-4-nitro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazole-3-carboxamide
1-(1-adamantyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-nitro-1H-pyrazole-3-carboxamide
1-(1-adamantyl)-N-[(1-methylpyrazol-4-yl)methyl]-4-nitropyrazole-3-carboxamide
1-Adamantan-1-yl-4-nitro-1H-pyrazole-3-carboxylic acid (1-methyl-1H-pyrazol-4-ylmethyl)-amide
492457-13-3 [RN]
AC1N98RL
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 637.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 339.2±31.5 °C
    Index of Refraction: 1.793
    Molar Refractivity: 101.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 53.33
    ACD/KOC (pH 5.5): 599.49
    ACD/LogD (pH 7.4): 2.58
    ACD/BCF (pH 7.4): 53.34
    ACD/KOC (pH 7.4): 599.57
    Polar Surface Area: 111 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 74.1±7.0 dyne/cm
    Molar Volume: 238.6±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-012  (Modified Grain method)
    Subcooled liquid VP: 6.66E-010 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):  1.154
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.571 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -13.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2857
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9137  (months      )
   Biowin4 (Primary Survey Model) :   3.2367  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2999
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2550
 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):  8.88E-008 Pa (6.66E-010 mm Hg)
  Log Koa (Koawin est  ): 17.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  7.57E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.0960 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7425
      Log Koc:  3.871 

 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 = 2.122 (BCF = 132.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.162E+012  hours   (1.318E+011 days)
    Half-Life from Model Lake :  3.45E+013  hours   (1.437E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       3.74e-006       2.12         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.15            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

    Click to predict properties on the Chemicalize site


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