ChemSpider 2D Image | Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate | C6H7BrN2O2

Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate

  • Molecular FormulaC6H7BrN2O2
  • Average mass219.036 Da
  • Monoisotopic mass217.969086 Da
  • ChemSpider ID586529

More details:

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

1H-Pyrazole-5-carboxylic acid, 4-bromo-1-methyl-, methyl ester [ACD/Index Name]
4-Bromo-1-méthyl-1H-pyrazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
514816-42-3 [RN]
Methyl 4-bromo-1-methyl-1H-pyrazole-5-carboxylate [ACD/IUPAC Name]
Methyl-4-brom-1-methyl-1H-pyrazol-5-carboxylat [German] [ACD/IUPAC Name]
[514816-42-3] [RN]
4-bromo-2-methyl-2h-pyrazole-3-carboxylic acid methyl ester
4-Methyl-5-vinylthiazole
methyl 4-bromo-1-methylpyrazole-5-carboxylate
methyl 4-bromo-2-methylpyrazole-3-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01459850 [DBID]
ZINC00035730 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 276.5±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.5±3.0 kJ/mol
    Flash Point: 121.0±21.8 °C
    Index of Refraction: 1.590
    Molar Refractivity: 44.1±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.65
    ACD/LogD (pH 5.5): 1.34
    ACD/BCF (pH 5.5): 6.15
    ACD/KOC (pH 5.5): 127.71
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 6.15
    ACD/KOC (pH 7.4): 127.71
    Polar Surface Area: 44 Å2
    Polarizability: 17.5±0.5 10-24cm3
    Surface Tension: 45.1±7.0 dyne/cm
    Molar Volume: 130.6±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00739  (Modified Grain method)
    Subcooled liquid VP: 0.018 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):  2542
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.379E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -5.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7071
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7193  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5801
   Biowin6 (MITI Non-Linear Model):   0.5768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7534
 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):  2.4 Pa (0.018 mm Hg)
  Log Koa (Koawin est  ): 6.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E-006 
       Octanol/air (Koa) model:  6.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.51E-005 
       Mackay model           :  0.0001 
       Octanol/air (Koa) model:  5.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6345 E-12 cm3/molecule-sec
      Half-Life =     1.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.46
      Log Koc:  1.095 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.325 (BCF = 2.113)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4291  hours   (178.8 days)
    Half-Life from Model Lake : 4.694E+004  hours   (1956 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            33.6         1000       
   Water     41              900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0956          8.1e+003     0          
     Persistence Time: 783 hr

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