ChemSpider 2D Image | 3-(2-Chlorophenyl)-1H-pyrazole-5-carboxylic acid | C10H7ClN2O2

3-(2-Chlorophenyl)-1H-pyrazole-5-carboxylic acid

  • Molecular FormulaC10H7ClN2O2
  • Average mass222.628 Da
  • Monoisotopic mass222.019608 Da
  • ChemSpider ID561203

More details:






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

1H-pyrazole-3-carboxylic acid, 5-(2-chlorophenyl)-
1H-Pyrazole-5-carboxylic acid, 3-(2-chlorophenyl)- [ACD/Index Name]
3-(2-Chlorophenyl)-1H-pyrazole-5-carboxylic acid [ACD/IUPAC Name]
3-(2-Chlorphenyl)-1H-pyrazol-5-carbonsäure [German] [ACD/IUPAC Name]
5-(2-Chlorophenyl)-1H-pyrazole-3-carboxylic acid
Acide 3-(2-chlorophényl)-1H-pyrazole-5-carboxylique [French] [ACD/IUPAC Name]
[1197631-00-7]
1197631-00-7 [RN]
1H-pyrazole-5-carboxylic acid, 3-(2-chlorophenyl)
1H-Pyrazole-5-carboxylicacid, 3-(2-chlorophenyl)-
More...

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

. [DBID]
BAS 06804308 [DBID]
CCRIS 4693 [DBID]
MFCD04327495 [DBID]
MLS000070950 [DBID]
NSC 620336 [DBID]
SMR000013947 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-00982]
    • Safety:

      20/21/22 Novochemy [NC-00982]
      20/21/36/37/39 Novochemy [NC-00982]
      GHS07; GHS09 Novochemy [NC-00982]
      H304; H332 Novochemy [NC-00982]
      IRRITANT Matrix Scientific 012259
      P309+P311; P211; P242 Novochemy [NC-00982]
      R52/53 Novochemy [NC-00982]
      Warning Novochemy [NC-00982]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 493.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.1±3.0 kJ/mol
Flash Point: 252.2±25.9 °C
Index of Refraction: 1.653
Molar Refractivity: 55.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.94
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 67.7±3.0 dyne/cm
Molar Volume: 150.7±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-008  (Modified Grain method)
    Subcooled liquid VP: 2.18E-006 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):  329
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  239.7 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 :   4.23E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.289E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.5632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4740
   Biowin6 (MITI Non-Linear Model):   0.2545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2222
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0798 E-12 cm3/molecule-sec
      Half-Life =     0.760 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.116 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.19
      Log Koc:  1.726 

 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: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.065E+008  hours   (8.605E+006 days)
    Half-Life from Model Lake : 2.253E+009  hours   (9.387E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       5.41e-005       18.2         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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