ChemSpider 2D Image | 5-(4-Benzyloxyphenyl)-1H-pyrazole-3-carboxylic acid | C17H14N2O3

5-(4-Benzyloxyphenyl)-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID2890343

More details:






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

1H-Pyrazole-3-carboxylic acid, 5-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
5-(4-Benzyloxyphenyl)-1H-pyrazole-3-carboxylic acid
5-[4-(Benzyloxy)phenyl]-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-[4-(Benzyloxy)phenyl]-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
795260-68-3 [RN]
Acide 5-[4-(benzyloxy)phényl]-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]
(2-(Phenoxymethyl)-4,5-dihydrooxazole-4,4-diyl)dimethanol
[795260-68-3]
3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
3-[4-(Benzyloxy)phenyl]-1H-pyrazole-5-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23287]
    • Safety:

      20/21/22 Novochemy [NC-23287]
      20/21/36/37/39 Novochemy [NC-23287]
      GHS07; GHS09 Novochemy [NC-23287]
      H332; H403 Novochemy [NC-23287]
      IRRITANT Matrix Scientific 071815
      P301+P310; P337+P313 Novochemy [NC-23287]
      R52/53 Novochemy [NC-23287]
      Warning Novochemy [NC-23287]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 590.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 310.8±30.1 °C
Index of Refraction: 1.649
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 19.08
ACD/KOC (pH 5.5): 106.82
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.82
Polar Surface Area: 75 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 223.5±3.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-010  (Modified Grain method)
    Subcooled liquid VP: 1.29E-008 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):  13.79
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6938 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 :   2.72E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.117E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -11.954  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0443
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6005  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4352
   Biowin6 (MITI Non-Linear Model):   0.2448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5362
 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):  1.72E-006 Pa (1.29E-008 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74 
       Octanol/air (Koa) model:  682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4866 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.952 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  921.1
      Log Koc:  2.964 

 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: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.72E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.693E+010  hours   (1.539E+009 days)
    Half-Life from Model Lake : 4.028E+011  hours   (1.679E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       2.01e-005       5.9          1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr




                    

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