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Search term: MF = 'C_{12}H_{11}BrN_{2}O'
ChemSpider 2D Image | 2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone | C12H11BrN2O

2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone

  • Molecular FormulaC12H11BrN2O
  • Average mass279.133 Da
  • Monoisotopic mass278.005463 Da
  • ChemSpider ID2056757

More details:

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

137577-00-5 [RN]
2-Brom-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(5-Methyl-1-Phenyl-1H-Pyrazol-4-Yl)Ethan-1-One
2-Bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(5-méthyl-1-phényl-1H-pyrazol-4-yl)éthanone [French] [ACD/IUPAC Name]
2-bromo-1-(5-methyl-1-phenylpyrazol-4-yl)ethanone
Ethanone, 2-bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- [ACD/Index Name]
[137577-00-5] [RN]
2-Bromo-1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-1-
2-BROMO-1-(5-METHYL-1-PHENYL-1H-PYRAZOL-4-YL)-1-ETHA
More...

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

MFCD02681921 [DBID]
ZINC00158817 [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: 373.1±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±3.0 kJ/mol
    Flash Point: 179.5±23.7 °C
    Index of Refraction: 1.621
    Molar Refractivity: 68.0±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 2.53
    ACD/BCF (pH 5.5): 49.42
    ACD/KOC (pH 5.5): 567.64
    ACD/LogD (pH 7.4): 2.53
    ACD/BCF (pH 7.4): 49.42
    ACD/KOC (pH 7.4): 567.64
    Polar Surface Area: 35 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 46.1±7.0 dyne/cm
    Molar Volume: 193.3±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) =  2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-006  (Modified Grain method)
    Subcooled liquid VP: 4.67E-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):  146.3
       log Kow used: 2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  485.56 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.39  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.286
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7581
   Biowin2 (Non-Linear Model)     :   0.0300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1031
 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):  0.00623 Pa (4.67E-005 mm Hg)
  Log Koa (Koawin est  ): 12.286
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000482 
       Octanol/air (Koa) model:  0.474 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0171 
       Mackay model           :  0.0371 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.3208 E-12 cm3/molecule-sec
      Half-Life =     0.479 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0271 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.5
      Log Koc:  2.524 

 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 = 0.303 (BCF = 2.011)
       log Kow used: 2.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.145E+008  hours   (1.311E+007 days)
    Half-Life from Model Lake : 3.431E+009  hours   (1.43E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.72  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       2.7e-005        11.5         1000       
   Water     17.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.116           8.1e+003     0          
     Persistence Time: 1.61e+003 hr

    Click to predict properties on the Chemicalize site


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