ChemSpider 2D Image | 1-ethyl-3-methyl-4-[(4-nitropyrazol-1-yl)methyl]pyrazole | C10H13N5O2

1-ethyl-3-methyl-4-[(4-nitropyrazol-1-yl)methyl]pyrazole

  • Molecular FormulaC10H13N5O2
  • Average mass235.242 Da
  • Monoisotopic mass235.106918 Da
  • ChemSpider ID5380868

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

1004644-27-2 [RN]
1-Ethyl-3-methyl-4-[(4-nitro-1H-pyrazol-1-yl)methyl]-1H-pyrazol [German] [ACD/IUPAC Name]
1-Ethyl-3-methyl-4-[(4-nitro-1H-pyrazol-1-yl)methyl]-1H-pyrazole [ACD/IUPAC Name]
1-Éthyl-3-méthyl-4-[(4-nitro-1H-pyrazol-1-yl)méthyl]-1H-pyrazole [French] [ACD/IUPAC Name]
1-ethyl-3-methyl-4-[(4-nitropyrazol-1-yl)methyl]pyrazole
1H-Pyrazole, 1-ethyl-3-methyl-4-[(4-nitro-1H-pyrazol-1-yl)methyl]- [ACD/Index Name]
1-Ethyl-3-methyl-4-((4-nitro-1H-pyrazol-1-yl)methyl)-1H-pyrazole
1-Ethyl-3-methyl-4-(4-nitro-pyrazol-1-ylmethyl)-1
1-Ethyl-3-methyl-4-(4-nitro-pyrazol-1-ylmethyl)-1H -pyrazole
1-ETHYL-3-METHYL-4-(4-NITRO-PYRAZOL-1-YLMETHYL)-1H-PYRAZOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02538925 [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: 430.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 214.2±27.3 °C
    Index of Refraction: 1.655
    Molar Refractivity: 62.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.99
    ACD/LogD (pH 5.5): 1.51
    ACD/BCF (pH 5.5): 8.27
    ACD/KOC (pH 5.5): 157.80
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.27
    ACD/KOC (pH 7.4): 157.88
    Polar Surface Area: 81 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 56.3±7.0 dyne/cm
    Molar Volume: 171.2±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) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-013  (Modified Grain method)
    Subcooled liquid VP: 3.38E-011 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):  3134
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5367.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.480E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -17.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.5575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0603
   Biowin6 (MITI Non-Linear Model):   0.0453
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3206
 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):  4.51E-009 Pa (3.38E-011 mm Hg)
  Log Koa (Koawin est  ): 16.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  666 
       Octanol/air (Koa) model:  1.53E+004 
   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 = 119.5265 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.074 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    :  166.5
      Log Koc:  2.222 

 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: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+015  hours   (2.517E+014 days)
    Half-Life from Model Lake : 6.589E+016  hours   (2.745E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.09e-008       2.15         1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 976 hr

    Click to predict properties on the Chemicalize site


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