ChemSpider 2D Image | 1-(4-Bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one | C10H9BrN2O

1-(4-Bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one

  • Molecular FormulaC10H9BrN2O
  • Average mass253.095 Da
  • Monoisotopic mass251.989822 Da
  • ChemSpider ID1012924

More details:

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

1-(4-Bromophenyl)-3-methyl-1H-pyrazol-5(4H)-one
14580-15-5 [RN]
2-(4-Bromophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
2-(4-Bromophényl)-5-méthyl-2,4-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 2-(4-bromophenyl)-2,4-dihydro-5-methyl- [ACD/Index Name]
1-(4-bromophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
2-(4-Bromo-phenyl)-5-methyl-2,4-dihydro-pyrazol-3-one
2-(4-bromophenyl)-5-methyl-4H-pyrazol-3-one
2-Bromo-phenyl-3-methyl -1-( 4-bromophenyl ) -3- methyl- 5- pyrazolone
More...

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

CS-004/03870061 [DBID]
ZINC00966670 [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: 399.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.0±3.0 kJ/mol
    Flash Point: 195.5±23.2 °C
    Index of Refraction: 1.651
    Molar Refractivity: 58.8±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.80
    ACD/KOC (pH 5.5): 239.50
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.81
    ACD/KOC (pH 7.4): 239.61
    Polar Surface Area: 33 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 49.2±7.0 dyne/cm
    Molar Volume: 161.0±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.21E-006  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  25.62
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  98.069 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.772E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -5.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.0942
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5039  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1790
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2548
 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):  0.00903 Pa (6.77E-005 mm Hg)
  Log Koa (Koawin est  ): 9.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000332 
       Octanol/air (Koa) model:  0.000471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.0363 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2775 E-12 cm3/molecule-sec
      Half-Life =     2.501 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.3
      Log Koc:  2.579 

 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 = 1.958 (BCF = 90.81)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.595E+004  hours   (1081 days)
    Half-Life from Model Lake : 2.832E+005  hours   (1.18E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.22            60           1000       
   Water     12.7            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.816           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement