ChemSpider 2D Image | 3-Amino-4-bromo-1H-pyrazole-5-carboxylic acid | C4H4BrN3O2

3-Amino-4-bromo-1H-pyrazole-5-carboxylic acid

  • Molecular FormulaC4H4BrN3O2
  • Average mass205.997 Da
  • Monoisotopic mass204.948685 Da
  • ChemSpider ID3778655

More details:

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

1092683-01-6 [RN]
1H-Pyrazole-5-carboxylic acid, 3-amino-4-bromo- [ACD/Index Name]
351990-74-4 [RN]
3-Amino-4-brom-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
3-Amino-4-bromo-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
5-Amino-4-bromo-2H-pyrazole-3-carboxylic acid
Acide 3-amino-4-bromo-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
1H-PYRAZOLE-3-CARBOXYLIC ACID 5-AMINO-4-BROMO-
1H-Pyrazole-3-carboxylic acid, 5-amino-4-bromo- (9CI)
1H-Pyrazole-3-carboxylicacid,5-amino-4-bromo-(9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 2.2±0.1 g/cm3
    Boiling Point: 519.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 268.2±30.1 °C
    Index of Refraction: 1.754
    Molar Refractivity: 37.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.44
    ACD/LogD (pH 5.5): -2.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 112.4±3.0 dyne/cm
    Molar Volume: 92.0±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) =  -0.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  4.836e+004
       log Kow used: -0.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7778e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.334E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.09  (KowWin est)
  Log Kaw used:  -12.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4822
   Biowin2 (Non-Linear Model)     :   0.2537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5609  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4854
   Biowin6 (MITI Non-Linear Model):   0.3317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8238
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 12.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  0.465 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.5200 E-12 cm3/molecule-sec
      Half-Life =     0.293 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.003E+010  hours   (3.335E+009 days)
    Half-Life from Model Lake : 8.731E+011  hours   (3.638E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.52e-007       7.03         1000       
   Water     45.9            900          1000       
   Soil      54              1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 980 hr

    Click to predict properties on the Chemicalize site


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