ChemSpider 2D Image | 4-bromo-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethylpyrazole | C11H14BrN5O2

4-bromo-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethylpyrazole

  • Molecular FormulaC11H14BrN5O2
  • Average mass328.165 Da
  • Monoisotopic mass327.033081 Da
  • ChemSpider ID12539713

More details:

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

1005640-61-8 [RN]
1H-Pyrazole, 4-bromo-1-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl- [ACD/Index Name]
4-Brom-1-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazol [German] [ACD/IUPAC Name]
4-Bromo-1-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]-3,5-dimethyl-1H-pyrazole [ACD/IUPAC Name]
4-Bromo-1-[(3,5-diméthyl-4-nitro-1H-pyrazol-1-yl)méthyl]-3,5-diméthyl-1H-pyrazole [French] [ACD/IUPAC Name]
4-bromo-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-3,5-dimethylpyrazole
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-3,5-dimethyl-4-nitropyrazole
1-[(4-bromo-3,5-dimethyl-pyrazol-1-yl)methyl]-3,5-dimethyl-4-nitro-pyrazole
1-[(4-bromo-3,5-dimethylpyrazolyl)methyl]-3,5-dimethyl-4-nitropyrazole
4-Bromo-1-((3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl)-3,5-dimethyl-1H-pyrazole
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 445.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 223.0±28.7 °C
    Index of Refraction: 1.677
    Molar Refractivity: 74.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.04
    ACD/BCF (pH 5.5): 120.93
    ACD/KOC (pH 5.5): 1077.17
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.93
    ACD/KOC (pH 7.4): 1077.19
    Polar Surface Area: 81 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 53.6±7.0 dyne/cm
    Molar Volume: 198.2±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-007  (Modified Grain method)
    Subcooled liquid VP: 5.52E-006 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):  5.434
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  112.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.422E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -8.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3946
   Biowin2 (Non-Linear Model)     :   0.0285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8690  (months      )
   Biowin4 (Primary Survey Model) :   2.8383  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0697
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8391
 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):  0.000736 Pa (5.52E-006 mm Hg)
  Log Koa (Koawin est  ): 11.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00408 
       Octanol/air (Koa) model:  0.0583 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.246 
       Octanol/air (Koa) model:  0.824 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4780 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.2
      Log Koc:  2.754 

 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 = 1.823 (BCF = 66.48)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.411E+006  hours   (2.255E+005 days)
    Half-Life from Model Lake : 5.903E+007  hours   (2.46E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.91  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.76  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       0.00113         3.49         1000       
   Water     9.75            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.483           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

    Click to predict properties on the Chemicalize site


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