ChemSpider 2D Image | 3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid | C11H10N2O2

3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid

  • Molecular FormulaC11H10N2O2
  • Average mass202.209 Da
  • Monoisotopic mass202.074234 Da
  • ChemSpider ID13295587

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

3-(1-Methyl-1H-pyrazol-5-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(1-Methyl-1H-pyrazol-5-yl)benzoic acid [ACD/IUPAC Name]
628297-55-2 [RN]
Acide 3-(1-méthyl-1H-pyrazol-5-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(1-methyl-1H-pyrazol-5-yl)- [ACD/Index Name]
MFCD09702398 [MDL number]
[628297-55-2] [RN]
3-(1-Methyl-1H-pyrazol-5-yl)benzoicacid
3-(1-Methyl-5-pyrazolyl)benzoic Acid
3-(1-methylpyrazol-5-yl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 419.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 71.0±3.0 kJ/mol
    Flash Point: 207.6±24.0 °C
    Index of Refraction: 1.617
    Molar Refractivity: 56.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 0.80
    ACD/BCF (pH 5.5): 1.14
    ACD/KOC (pH 5.5): 16.05
    ACD/LogD (pH 7.4): -0.75
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 161.9±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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-006  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  509.4
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.1 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 :   1.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.107E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -8.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8281
   Biowin2 (Non-Linear Model)     :   0.9282
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8402  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5372
   Biowin6 (MITI Non-Linear Model):   0.4683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4495
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00448 Pa (3.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00067 
       Octanol/air (Koa) model:  0.00875 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0236 
       Mackay model           :  0.0508 
       Octanol/air (Koa) model:  0.412 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1208 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0372 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.19
      Log Koc:  1.726 

 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: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.824E+006  hours   (2.843E+005 days)
    Half-Life from Model Lake : 7.445E+007  hours   (3.102E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       0.00232         4            1000       
   Water     20.4            360          1000       
   Soil      79.5            720          1000       
   Sediment  0.098           3.24e+003    0          
     Persistence Time: 732 hr

    Click to predict properties on the Chemicalize site


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