ChemSpider 2D Image | 3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid | C7H9BrN2O2

3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid

  • Molecular FormulaC7H9BrN2O2
  • Average mass233.063 Da
  • Monoisotopic mass231.984726 Da
  • ChemSpider ID12286512

More details:

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

1H-Pyrazole-1-propanoic acid, 4-bromo-α-methyl- [ACD/Index Name]
3-(4-Brom-1H-pyrazol-1-yl)-2-methylpropansäure [German] [ACD/IUPAC Name]
3-(4-Bromo-1H-pyrazol-1-yl)-2-methylpropanoic acid [ACD/IUPAC Name]
3-(4-bromopyrazol-1-yl)-2-methylpropanoic acid
3-(4-Bromo-pyrazol-1-yl)-2-methyl-propionic acid
925607-95-0 [RN]
Acide 3-(4-bromo-1H-pyrazol-1-yl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
[925607-95-0] [RN]
1-Amino-2-naphthalenol
1-aminonaphthalen-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD04967208 [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: 367.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 176.3±22.3 °C
    Index of Refraction: 1.615
    Molar Refractivity: 48.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.99
    ACD/LogD (pH 7.4): -1.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 51.6±7.0 dyne/cm
    Molar Volume: 138.4±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000602 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):  2786
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48511 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.467E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -7.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5989
   Biowin2 (Non-Linear Model)     :   0.2082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9127  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7435  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.2736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6126
 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):  0.0803 Pa (0.000602 mm Hg)
  Log Koa (Koawin est  ): 9.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74E-005 
       Octanol/air (Koa) model:  0.000668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00135 
       Mackay model           :  0.00298 
       Octanol/air (Koa) model:  0.0508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2880 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.883 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00216 (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: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+006  hours   (9.062E+004 days)
    Half-Life from Model Lake : 2.373E+007  hours   (9.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.00831         9.77         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 667 hr

    Click to predict properties on the Chemicalize site


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