ChemSpider 2D Image | 2-(pyrazol-1-yl)butanoic acid | C7H10N2O2

2-(pyrazol-1-yl)butanoic acid

  • Molecular FormulaC7H10N2O2
  • Average mass154.167 Da
  • Monoisotopic mass154.074234 Da
  • ChemSpider ID12570402

More details:

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

1H-Pyrazole-1-acetic acid, α-ethyl- [ACD/Index Name]
2-(1H-Pyrazol-1-yl)butanoic acid [ACD/IUPAC Name]
2-(1H-Pyrazol-1-yl)butansäure [German] [ACD/IUPAC Name]
2-(pyrazol-1-yl)butanoic acid
923526-87-8 [RN]
Acide 2-(1H-pyrazol-1-yl)butanoïque [French] [ACD/IUPAC Name]
[923526-87-8] [RN]
110525-56-9 [RN]
1H-pyrazole-1-acetic acid, a-ethyl-
2-Pyrazol-1-ylbutanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD08559401 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 295.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 132.3±22.6 °C
    Index of Refraction: 1.562
    Molar Refractivity: 40.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.68
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 125.8±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) =  0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00122  (Modified Grain method)
    Subcooled liquid VP: 0.0046 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):  3.981e+004
       log Kow used: 0.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8906e+005 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 :   1.03E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.77  (KowWin est)
  Log Kaw used:  -7.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7468
   Biowin2 (Non-Linear Model)     :   0.8119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0109  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4585
   Biowin6 (MITI Non-Linear Model):   0.4798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5171
 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):  0.613 Pa (0.0046 mm Hg)
  Log Koa (Koawin est  ): 8.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-006 
       Octanol/air (Koa) model:  3.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000177 
       Mackay model           :  0.000391 
       Octanol/air (Koa) model:  0.00274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6258 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000284 (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: 0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.058E+005  hours   (2.941E+004 days)
    Half-Life from Model Lake :   7.7E+006  hours   (3.208E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0228          6.48         1000       
   Water     36.4            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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