ChemSpider 2D Image | MFCD05150454 | C16H10ClN3O3

MFCD05150454

  • Molecular FormulaC16H10ClN3O3
  • Average mass327.722 Da
  • Monoisotopic mass327.041077 Da
  • ChemSpider ID3013410

More details:

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

1-(3-Chlorophenyl)-3-(4-nitrophenyl)-1H-pyrazole-4-carbaldehyde [ACD/IUPAC Name]
1-(3-Chlorophényl)-3-(4-nitrophényl)-1H-pyrazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
1-(3-Chlorphenyl)-3-(4-nitrophenyl)-1H-pyrazol-4-carbaldehyd [German] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxaldehyde, 1-(3-chlorophenyl)-3-(4-nitrophenyl)- [ACD/Index Name]
618101-72-7 [RN]
MFCD05150454

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

Density: 1.4±0.1 g/cm3
Boiling Point: 542.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.8±30.1 °C
Index of Refraction: 1.671
Molar Refractivity: 86.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 727.26
ACD/KOC (pH 5.5): 3890.45
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 727.26
ACD/KOC (pH 7.4): 3890.45
Polar Surface Area: 81 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 232.1±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-010  (Modified Grain method)
    Subcooled liquid VP: 5.69E-008 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):  2.087
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3896 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -12.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3887
   Biowin2 (Non-Linear Model)     :   0.7333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1211  (months      )
   Biowin4 (Primary Survey Model) :   3.2978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0411
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5166
 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):  7.59E-006 Pa (5.69E-008 mm Hg)
  Log Koa (Koawin est  ): 16.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.395 
       Octanol/air (Koa) model:  4.71E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1790 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.117 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5224
      Log Koc:  3.718 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.411E+011  hours   (5.881E+009 days)
    Half-Life from Model Lake :  1.54E+012  hours   (6.415E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       7.92e-007       8.23         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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