ChemSpider 2D Image | 1-(chloromethyl)-4-nitropyrazole | C4H4ClN3O2

1-(chloromethyl)-4-nitropyrazole

  • Molecular FormulaC4H4ClN3O2
  • Average mass161.546 Da
  • Monoisotopic mass160.999207 Da
  • ChemSpider ID3207714

More details:

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

1-(Chlormethyl)-4-nitro-1H-pyrazol [German] [ACD/IUPAC Name]
1-(Chloromethyl)-4-nitro-1H-pyrazole [ACD/IUPAC Name]
1-(Chlorométhyl)-4-nitro-1H-pyrazole [French] [ACD/IUPAC Name]
1-(chloromethyl)-4-nitropyrazole
1H-Pyrazole, 1-(chloromethyl)-4-nitro- [ACD/Index Name]
51355-88-5 [RN]
[51355-88-5] [RN]
1-(chloromethyl)-4-nitro-pyrazole
1-Chloromethyl-4-nitro-1H-pyrazole

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

MFCD03423394 [DBID]
ZINC02569105 [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: 281.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 124.3±21.8 °C
    Index of Refraction: 1.645
    Molar Refractivity: 35.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.67
    ACD/LogD (pH 5.5): 0.89
    ACD/BCF (pH 5.5): 2.81
    ACD/KOC (pH 5.5): 72.87
    ACD/LogD (pH 7.4): 0.89
    ACD/BCF (pH 7.4): 2.81
    ACD/KOC (pH 7.4): 72.87
    Polar Surface Area: 64 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 67.5±7.0 dyne/cm
    Molar Volume: 98.4±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00329  (Modified Grain method)
    Subcooled liquid VP: 0.0109 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):  7237
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.663E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -5.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2542
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4057  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1109
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4425
 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):  1.45 Pa (0.0109 mm Hg)
  Log Koa (Koawin est  ): 6.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-006 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-005 
       Mackay model           :  0.000165 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8542 E-12 cm3/molecule-sec
      Half-Life =     2.203 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.441 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.09
      Log Koc:  1.545 

 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: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6828  hours   (284.5 days)
    Half-Life from Model Lake :  7.46E+004  hours   (3108 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.993           52.9         1000       
   Water     46.5            900          1000       
   Soil      52.5            1.8e+003     1000       
   Sediment  0.0934          8.1e+003     0          
     Persistence Time: 798 hr

    Click to predict properties on the Chemicalize site


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