ChemSpider 2D Image | 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid | C13H14N2O2

1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC13H14N2O2
  • Average mass230.262 Da
  • Monoisotopic mass230.105530 Da
  • ChemSpider ID2057856

More details:






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

1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-propyl- [ACD/Index Name]
1-Phenyl-5-propyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 1-phényl-5-propyl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
MFCD00068140 [MDL number]
[116344-17-3]
1,1,3-triphenylpropargyl alcohol
116344-17-3 [RN]
1522-13-0 [RN]
1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl-
More...

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

CCRIS 4693 [DBID]
Maybridge1_003832 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23821]
    • Safety:

      20/21/22 Novochemy [NC-23821]
      20/21/36/37/39 Novochemy [NC-23821]
      GHS07; GHS09 Novochemy [NC-23821]
      H304; H332; H403 Novochemy [NC-23821]
      IRRITANT Matrix Scientific 100927
      Irritant SynQuest 4H21-1-U8, 65862
      P301+P310; P337+P313 Novochemy [NC-23821]
      R22 Novochemy [NC-23821]
      Warning Novochemy [NC-23821]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 391.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 190.8±22.3 °C
Index of Refraction: 1.594
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 5.88
ACD/KOC (pH 5.5): 49.38
ACD/LogD (pH 7.4): 0.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.52
Polar Surface Area: 55 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 194.1±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.34E-007  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  52.54
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.079 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 :   5.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -10.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9975
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4596  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4475
   Biowin6 (MITI Non-Linear Model):   0.3471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5719
 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):  0.00183 Pa (1.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00164 
       Octanol/air (Koa) model:  19.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.056 
       Mackay model           :  0.116 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3375 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.5
      Log Koc:  2.287 

 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: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.692E+009  hours   (7.051E+007 days)
    Half-Life from Model Lake : 1.846E+010  hours   (7.692E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.24e-006       14           1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.466           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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