PLANNED MAINTENANCE

There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.


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
More...

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




                    

Click to predict properties on the Chemicalize site






Advertisement