ChemSpider 2D Image | N-(2,4-Dinitrophenyl)-1,3,5-trimethyl-1H-pyrazol-4-amine | C12H13N5O4

N-(2,4-Dinitrophenyl)-1,3,5-trimethyl-1H-pyrazol-4-amine

  • Molecular FormulaC12H13N5O4
  • Average mass291.263 Da
  • Monoisotopic mass291.096741 Da
  • ChemSpider ID2362628

More details:

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

(2,4-Dinitro-phenyl)-(1,3,5-trimethyl-1H-pyrazol-4-yl)-amine
1H-Pyrazol-4-amine, N-(2,4-dinitrophenyl)-1,3,5-trimethyl- [ACD/Index Name]
N-(2,4-Dinitrophenyl)-1,3,5-trimethyl-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
N-(2,4-Dinitrophenyl)-1,3,5-trimethyl-1H-pyrazol-4-amine [ACD/IUPAC Name]
N-(2,4-Dinitrophényl)-1,3,5-triméthyl-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
156117-10-1 [RN]
N-(2,4-dinitrophenyl)-1,3,5-trimethylpyrazol-4-amine

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

BAS 00464961 [DBID]
ZINC04713615 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 435.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.1±28.7 °C
    Index of Refraction: 1.669
    Molar Refractivity: 73.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.88
    ACD/KOC (pH 5.5): 911.18
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.27
    ACD/KOC (pH 7.4): 914.92
    Polar Surface Area: 121 Å2
    Polarizability: 29.2±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 197.1±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) =  1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-016  (Modified Grain method)
    Subcooled liquid VP: 2.3E-013 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):  1863
       log Kow used: 1.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.414E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.01  (KowWin est)
  Log Kaw used:  -20.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1790
   Biowin2 (Non-Linear Model)     :   0.0121
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0990  (months      )
   Biowin4 (Primary Survey Model) :   3.0722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4039
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2029
 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):  3.07E-011 Pa (2.3E-013 mm Hg)
  Log Koa (Koawin est  ): 21.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E+004 
       Octanol/air (Koa) model:  7.64E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.3240 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2914
      Log Koc:  3.465 

 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 = 0.079 (BCF = 1.199)
       log Kow used: 1.01 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+019  hours   (5.181E+017 days)
    Half-Life from Model Lake : 1.356E+020  hours   (5.652E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.75e-009       6.37         1000       
   Water     43.1            1.44e+003    1000       
   Soil      56.8            2.88e+003    1000       
   Sediment  0.0924          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

    Click to predict properties on the Chemicalize site


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