ChemSpider 2D Image | 5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid | C10H8N4O4

5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC10H8N4O4
  • Average mass248.195 Da
  • Monoisotopic mass248.054550 Da
  • ChemSpider ID2009530

More details:






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

1H-Pyrazole-4-carboxylic acid, 5-amino-1-(4-nitrophenyl)- [ACD/Index Name]
5-Amino-1-(4-nitrophenyl)-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
5-Amino-1-(4-nitrophenyl)-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 5-amino-1-(4-nitrophényl)-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
16459-38-4 [RN]
1H-Pyrazole-4-carboxylicacid, 5-amino-1-(4-nitrophenyl)-
5-Amino-1-(4-nitro-phenyl)-1H-pyrazole-4-carboxylic acid
5-AMINO-1-(4-NITRO-PHENYL)-1H-PYRAZOLE-4-CARBOXYLICACID
5-amino-1-(4-nitrophenyl)pyrazole-4-carboxylic acid
atoms 18 bonds 19
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 522.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 269.9±28.7 °C
Index of Refraction: 1.737
Molar Refractivity: 59.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.07
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 23.7±0.5 10-24cm3
Surface Tension: 82.6±7.0 dyne/cm
Molar Volume: 148.8±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) =  0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.83E-009  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  3003
       log Kow used: 0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9955.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.428E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.60  (KowWin est)
  Log Kaw used:  -16.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2675
   Biowin2 (Non-Linear Model)     :   0.0752
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0465
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1326
 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):  5.07E-005 Pa (3.8E-007 mm Hg)
  Log Koa (Koawin est  ): 17.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0592 
       Octanol/air (Koa) model:  6.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.681 
       Mackay model           :  0.826 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0336 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.535 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.46
      Log Koc:  1.020 

 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: 0.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.447E+015  hours   (1.019E+014 days)
    Half-Life from Model Lake : 2.669E+016  hours   (1.112E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.03e-011       15.1         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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