ChemSpider 2D Image | N-(4-Carbamoylphenyl)-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide | C13H13N5O4

N-(4-Carbamoylphenyl)-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID4315372

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

1H-Pyrazole-5-carboxamide, N-[4-(aminocarbonyl)phenyl]-1,3-dimethyl-4-nitro- [ACD/Index Name]
N-(4-Carbamoylphenyl)-1,3-dimethyl-4-nitro-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
N-(4-Carbamoylphenyl)-1,3-dimethyl-4-nitro-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
N-(4-Carbamoylphényl)-1,3-diméthyl-4-nitro-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2,5-Dimethyl-4-nitro-2H-pyrazole-3-carboxylic acid (4-carbamoyl-phenyl)-amide
957296-61-6 [RN]
AC1NOOKR
AGN-PC-0LNCCM
AKOS003749919
KPSPPGAOUPZKOW-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15611520 [DBID]
ZINC02761896 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 485.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.1±3.0 kJ/mol
    Flash Point: 247.3±28.7 °C
    Index of Refraction: 1.688
    Molar Refractivity: 76.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.08
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 34.84
    ACD/LogD (pH 7.4): 0.30
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 34.84
    Polar Surface Area: 136 Å2
    Polarizability: 30.3±0.5 10-24cm3
    Surface Tension: 65.5±7.0 dyne/cm
    Molar Volume: 200.1±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-012  (Modified Grain method)
    Subcooled liquid VP: 6E-010 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):  588.8
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3614.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -14.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.8960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1761  (months      )
   Biowin4 (Primary Survey Model) :   3.6441  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0497
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3468
 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):  8E-008 Pa (6E-010 mm Hg)
  Log Koa (Koawin est  ): 15.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.5 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5908 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.4
      Log Koc:  1.330 

 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 = 0.121 (BCF = 1.32)
       log Kow used: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.011E+013  hours   (8.379E+011 days)
    Half-Life from Model Lake : 2.194E+014  hours   (9.141E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       1.27e-006       5.18         1000       
   Water     42.3            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

    Click to predict properties on the Chemicalize site


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