ChemSpider 2D Image | N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide | C19H24N6O3

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

  • Molecular FormulaC19H24N6O3
  • Average mass384.432 Da
  • Monoisotopic mass384.190979 Da
  • ChemSpider ID3526725

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

1H-Pyrazole-5-carboxamide, 1,3-dimethyl-4-nitro-N-(1-tricyclo[3.3.1.13,7]dec-1-yl-1H-pyrazol-3-yl)- [ACD/Index Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-1,3-dimethyl-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-[1-(Adamantan-1-yl)-1H-pyrazol-3-yl]-1,3-diméthyl-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
1,3-dimethyl-4-nitro-N-[1-(tricyclo[3.3.1.13,7]dec-1-yl)-1H-pyrazol-3-yl]-1H-pyrazole-5-carboxamide
2,5-Dimethyl-4-nitro-2H-pyrazole-3-carboxylic acid (1-adamantan-1-yl-1H-pyrazol-3-yl)-amide
512823-46-0 [RN]
AC1N8O3G
AGN-PC-0L95DE
CHEMBL1533749
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41923582 [DBID]
MLS000704105 [DBID]
SMR000228154 [DBID]
ZINC04652179 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 533.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.4±30.1 °C
    Index of Refraction: 1.795
    Molar Refractivity: 101.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.75
    ACD/BCF (pH 5.5): 72.59
    ACD/KOC (pH 5.5): 747.45
    ACD/LogD (pH 7.4): 2.75
    ACD/BCF (pH 7.4): 72.61
    ACD/KOC (pH 7.4): 747.68
    Polar Surface Area: 111 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 72.0±7.0 dyne/cm
    Molar Volume: 237.7±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) =  4.00

 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):  2.98E-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):  0.5968
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.0437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.526E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.292
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3404
   Biowin2 (Non-Linear Model)     :   0.0319
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8388  (months      )
   Biowin4 (Primary Survey Model) :   3.1682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2109
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5240
 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  ): 17.292
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.8 
       Octanol/air (Koa) model:  4.81E+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 = 219.5805 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.585 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    :  1511
      Log Koc:  3.179 

 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 = 2.380 (BCF = 240)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.184E+011  hours   (3.827E+010 days)
    Half-Life from Model Lake : 1.002E+013  hours   (4.174E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       1.25e-005       1.17         1000       
   Water     8.49            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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