ChemSpider 2D Image | 5-(3,4-Dichlorophenyl)-1H-pyrazole-3-carboxylic acid | C10H6Cl2N2O2

5-(3,4-Dichlorophenyl)-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC10H6Cl2N2O2
  • Average mass257.073 Da
  • Monoisotopic mass255.980637 Da
  • ChemSpider ID3787273

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

1H-Pyrazole-3-carboxylic acid, 5-(3,4-dichlorophenyl)- [ACD/Index Name]
276684-04-9 [RN]
5-(3,4-Dichlorophenyl)-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
5-(3,4-Dichlorphenyl)-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-(3,4-dichlorophényl)-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]
[276684-04-9] [RN]
1H-pyrazole-5-carboxylic acid, 3-(3,4-dichlorophenyl)
3-(3,4-Dichlorophenyl)-pyrazole-5-carboxylic acid
4-amino-3-methoxyphenol hydrochloride
5-(3,4-Dichloro-phenyl)-1 H -pyrazole-3-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD04969780 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 541.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.2±3.0 kJ/mol
    Flash Point: 281.2±30.1 °C
    Index of Refraction: 1.660
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.90
    ACD/LogD (pH 5.5): 1.61
    ACD/BCF (pH 5.5): 3.95
    ACD/KOC (pH 5.5): 31.27
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 66 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 68.6±3.0 dyne/cm
    Molar Volume: 162.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-008  (Modified Grain method)
    Subcooled liquid VP: 7.55E-007 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):  60.05
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.265 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 :   3.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.900E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.883
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4372
   Biowin2 (Non-Linear Model)     :   0.0953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3057  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3695
   Biowin6 (MITI Non-Linear Model):   0.0825
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0846
 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):  0.000101 Pa (7.55E-007 mm Hg)
  Log Koa (Koawin est  ): 12.883
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0298 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.518 
       Mackay model           :  0.705 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1686 E-12 cm3/molecule-sec
      Half-Life =     1.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.15
      Log Koc:  1.935 

 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: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.999E+008  hours   (1.25E+007 days)
    Half-Life from Model Lake : 3.272E+009  hours   (1.363E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       5.92e-005       25.2         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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