ChemSpider 2D Image | 4-Bromo-5-(4-methoxyphenyl)-1H-pyrazole | C10H9BrN2O

4-Bromo-5-(4-methoxyphenyl)-1H-pyrazole

  • Molecular FormulaC10H9BrN2O
  • Average mass253.095 Da
  • Monoisotopic mass251.989822 Da
  • ChemSpider ID10769775

More details:

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

1H-Pyrazole, 4-bromo-5-(4-methoxyphenyl)- [ACD/Index Name]
474706-38-2 [RN]
4-Brom-5-(4-methoxyphenyl)-1H-pyrazol [German] [ACD/IUPAC Name]
4-Bromo-5-(4-methoxyphenyl)-1H-pyrazole [ACD/IUPAC Name]
4-Bromo-5-(4-méthoxyphényl)-1H-pyrazole [French] [ACD/IUPAC Name]
[474706-38-2] [RN]
4-bromo-3-(4-methoxyphenyl)-1H-Pyrazole
4-BROMO-3-(4-METHOXYPHENYL)-2H-PYRAZOLE
4-Bromo-5-(4-methoxyphenyl)pyrazole
97%
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 399.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.4±3.0 kJ/mol
    Flash Point: 195.1±25.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 57.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.33
    ACD/KOC (pH 5.5): 1086.05
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 122.33
    ACD/KOC (pH 7.4): 1086.07
    Polar Surface Area: 38 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 166.5±3.0 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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.99E-005 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):  93.56
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.582E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -6.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6486
   Biowin2 (Non-Linear Model)     :   0.4963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4457  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3627
   Biowin6 (MITI Non-Linear Model):   0.2082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4574
 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):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 9.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.000555 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0425 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5564 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.200 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  432.3
      Log Koc:  2.636 

 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 = 1.451 (BCF = 28.25)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+005  hours   (5810 days)
    Half-Life from Model Lake : 1.521E+006  hours   (6.339E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0467          8.4          1000       
   Water     14.7            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  0.213           8.1e+003     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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