ChemSpider 2D Image | 1-(4-Chlorophenyl)-1H-pyrazol-3-ol | C9H7ClN2O

1-(4-Chlorophenyl)-1H-pyrazol-3-ol

  • Molecular FormulaC9H7ClN2O
  • Average mass194.618 Da
  • Monoisotopic mass194.024689 Da
  • ChemSpider ID9530953

More details:






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

1-(4-Chlorophenyl)-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1-(4-Chlorophényl)-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)-1H-pyrazol-3-ol [ACD/IUPAC Name]
1-(4-Chlorophényl)-1H-pyrazol-3-ol [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)pyrazol-3(2H)-one
1-(4-Chlorphenyl)-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-1H-pyrazol-3-ol [German] [ACD/IUPAC Name]
13574481 [Beilstein]
14085563 [Beilstein]
1H-Pyrazol-3-ol, 1-(4-chlorophenyl)- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 335.8±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 156.9±22.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 51.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.64
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 43.88
    ACD/KOC (pH 5.5): 521.30
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 41.52
    ACD/KOC (pH 7.4): 493.20
    Polar Surface Area: 38 Å2
    Polarizability: 20.4±0.5 10-24cm3
    Surface Tension: 50.9±7.0 dyne/cm
    Molar Volume: 142.5±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) =  1.20
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  366.74  (Adapted Stein & Brown method)
        Melting Pt (deg C):  142.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.41E-006  (Modified Grain method)
        Subcooled liquid VP: 5.27E-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):  4414
           log Kow used: 1.20 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.1641e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.43E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.978E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.20  (KowWin est)
      Log Kaw used:  -8.233  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.433
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4725
       Biowin2 (Non-Linear Model)     :   0.1455
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5625  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.1884
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0950
     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):  0.00703 Pa (5.27E-005 mm Hg)
      Log Koa (Koawin est  ): 9.433
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000427 
           Octanol/air (Koa) model:  0.000665 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0152 
           Mackay model           :  0.033 
           Octanol/air (Koa) model:  0.0505 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.8933 E-12 cm3/molecule-sec
          Half-Life =     0.673 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.076 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
          Half-Life =     6.549 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  172.4
          Log Koc:  2.236 
    
     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 = 0.223 (BCF = 1.67)
           log Kow used: 1.20 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.712E+006  hours   (2.38E+005 days)
        Half-Life from Model Lake : 6.231E+007  hours   (2.596E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.91  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.82  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       0.00181         14.6         1000       
       Water     38.1            900          1000       
       Soil      61.8            1.8e+003     1000       
       Sediment  0.0846          8.1e+003     0          
         Persistence Time: 1.1e+003 hr
    
    
    
    
                        

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