ChemSpider 2D Image | 4-Bromo-1-methyl-5-phenyl-1H-pyrazole | C10H9BrN2

4-Bromo-1-methyl-5-phenyl-1H-pyrazole

  • Molecular FormulaC10H9BrN2
  • Average mass237.096 Da
  • Monoisotopic mass235.994904 Da
  • ChemSpider ID2074354

More details:

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

105994-77-2 [RN]
1H-Pyrazole, 4-bromo-1-methyl-5-phenyl- [ACD/Index Name]
4-Brom-1-methyl-5-phenyl-1H-pyrazol [German] [ACD/IUPAC Name]
4-Bromo-1-methyl-5-phenyl-1H-pyrazole [ACD/IUPAC Name]
4-Bromo-1-méthyl-5-phényl-1H-pyrazole [French] [ACD/IUPAC Name]
4-BROMO-1-METHYL-5-PHENYL-1H-PYRAZOLE, 97
4-BROMO-1-METHYL-5-PHENYL-1H-PYRAZOLE,97
4-BROMO-1-METHYL-5-PHENYLPYRAZOLE
DS-9580
MFCD04038958

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

ZINC00159060 [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: 317.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 146.0±22.3 °C
    Index of Refraction: 1.626
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 3.09
    ACD/BCF (pH 5.5): 131.48
    ACD/KOC (pH 5.5): 1143.60
    ACD/LogD (pH 7.4): 3.09
    ACD/BCF (pH 7.4): 131.48
    ACD/KOC (pH 7.4): 1143.61
    Polar Surface Area: 18 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 43.7±7.0 dyne/cm
    Molar Volume: 163.7±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000111  (Modified Grain method)
    Subcooled liquid VP: 0.000618 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):  45.8
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.561E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6524
   Biowin2 (Non-Linear Model)     :   0.4410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5612  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2233
   Biowin6 (MITI Non-Linear Model):   0.1114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4021
 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):  0.0824 Pa (0.000618 mm Hg)
  Log Koa (Koawin est  ): 7.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.64E-005 
       Octanol/air (Koa) model:  4.53E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00131 
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.000362 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8216 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1004
      Log Koc:  3.002 

 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 = 1.810 (BCF = 64.58)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      375.6  hours   (15.65 days)
    Half-Life from Model Lake :       4227  hours   (176.1 days)

 Removal In Wastewater Treatment:
    Total removal:               8.74  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           13.6         1000       
   Water     18.4            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  0.76            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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