ChemSpider 2D Image | 3-[3-(5-Ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid | C22H22N4O4

3-[3-(5-Ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid

  • Molecular FormulaC22H22N4O4
  • Average mass406.435 Da
  • Monoisotopic mass406.164093 Da
  • ChemSpider ID10857146

More details:

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

1H-Pyrazole-5-propanoic acid, 3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
3-[3-(5-Ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid [ACD/IUPAC Name]
3-[3-(5-Ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]propansäure [German] [ACD/IUPAC Name]
Acide 3-[3-(5-éthyl-2,4-dihydroxyphényl)-4-(1-méthyl-1H-benzimidazol-2-yl)-1H-pyrazol-5-yl]propanoïque [French] [ACD/IUPAC Name]
3-(3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-benzo[d]imidazol-2-yl)-1H-pyrazol-5-yl)propanoic acid
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methyl-1H-1,3-benzodiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)pyrazol-5-yl]p ropanoic acid
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)pyrazol-5-yl]propanoic acid
3-[5-(5-Ethyl-2,4-dihydroxy-phenyl)-4-(1-methyl-1H-benzoimidazol-2-yl)-2H-pyrazol-3-yl]-propionic acid
307552-12-1 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 755.1±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 115.4±3.0 kJ/mol
    Flash Point: 410.5±35.7 °C
    Index of Refraction: 1.699
    Molar Refractivity: 109.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 8.82
    ACD/KOC (pH 5.5): 82.28
    ACD/LogD (pH 7.4): 0.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.30
    Polar Surface Area: 124 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 284.8±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-020  (Modified Grain method)
    Subcooled liquid VP: 3.17E-017 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):  16.67
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  126 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols-acid
       Imidazoles-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.267E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -21.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9677
   Biowin2 (Non-Linear Model)     :   0.7009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1993
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2350
 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):  4.23E-015 Pa (3.17E-017 mm Hg)
  Log Koa (Koawin est  ): 25.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+008 
       Octanol/air (Koa) model:  6.18E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.5884 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.888 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.976E+004
      Log Koc:  4.599 

 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: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.162E+020  hours   (9.008E+018 days)
    Half-Life from Model Lake : 2.358E+021  hours   (9.826E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       2.98e-006       0.963        1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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