ChemSpider 2D Image | [3-(4-METHOXYPHENYL)PYRAZOL-1-YL]ACETIC ACID | C12H12N2O3

[3-(4-METHOXYPHENYL)PYRAZOL-1-YL]ACETIC ACID

  • Molecular FormulaC12H12N2O3
  • Average mass232.235 Da
  • Monoisotopic mass232.084793 Da
  • ChemSpider ID2018423

More details:

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

[3-(4-Methoxyphenyl)-1H-pyrazol-1-yl]acetic acid [ACD/IUPAC Name]
[3-(4-Methoxyphenyl)-1H-pyrazol-1-yl]essigsäure [German] [ACD/IUPAC Name]
[3-(4-METHOXYPHENYL)PYRAZOL-1-YL]ACETIC ACID
1H-Pyrazole-1-acetic acid, 3-(4-methoxyphenyl)- [ACD/Index Name]
2-(3-(4-Methoxyphenyl)-1H-pyrazol-1-yl)acetic acid
2-[3-(4-Methoxyphenyl)-1H-Pyrazol-1-Yl]Acetic Acid
3-(4-Methoxyphenyl)-1H-pyrazol-1-ylacetic acid
3-(4-METHOXYPHENYL)-1H-PYRAZOLE-1-ACETIC ACID
959584-25-9 [RN]
Acide [3-(4-méthoxyphényl)-1H-pyrazol-1-yl]acétique [French] [ACD/IUPAC Name]
More...

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

MFCD00665860 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 444.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 222.4±25.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 62.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.53
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.85
    ACD/LogD (pH 7.4): -1.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 64 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 47.7±7.0 dyne/cm
    Molar Volume: 184.5±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-007  (Modified Grain method)
    Subcooled liquid VP: 9.01E-006 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):  1.123e+004
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3577.4 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 :   2.66E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.796E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -9.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.924
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9310
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9924  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9754  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4968
   Biowin6 (MITI Non-Linear Model):   0.3654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5747
 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):  0.0012 Pa (9.01E-006 mm Hg)
  Log Koa (Koawin est  ): 10.924
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0025 
       Octanol/air (Koa) model:  0.0206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0827 
       Mackay model           :  0.167 
       Octanol/air (Koa) model:  0.622 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.9532 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.37
      Log Koc:  1.617 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.354E+008  hours   (1.398E+007 days)
    Half-Life from Model Lake : 3.659E+009  hours   (1.525E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       6.65e-005       3.21         1000       
   Water     34.9            360          1000       
   Soil      65              720          1000       
   Sediment  0.0694          3.24e+003    0          
     Persistence Time: 607 hr

    Click to predict properties on the Chemicalize site


    Advertisement