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

116344-17-3 [RN]
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] [RN]
1,1,3-triphenylpropargyl alcohol
1522-13-0 [RN]
1H-Pyrazole-4-carboxylicacid, 1-phenyl-5-propyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
Maybridge1_003832 [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: 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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