ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide | C13H13N5O4

N-(4-Acetamidophenyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC13H13N5O4
  • Average mass303.273 Da
  • Monoisotopic mass303.096741 Da
  • ChemSpider ID1056801

More details:






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

1H-Pyrazole-1-acetamide, N-[4-(acetylamino)phenyl]-4-nitro- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-(4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-(4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-ACETAMIDOPHENYL)-2-(4-NITROPYRAZOL-1-YL)ACETAMIDE
N-(4-Acetylamino-phenyl)-2-(4-nitro-pyrazol-1-yl)-acetamide
N-[4-(acetylamino)phenyl]-2-(4-nitro-1H-pyrazol-1-yl)acetamide
N-[4-(acetylamino)phenyl]-2-(4-nitropyrazolyl)acetamide

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

A3516/0148957 [DBID]
ZINC01069816 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 664.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.8±3.0 kJ/mol
Flash Point: 355.8±28.7 °C
Index of Refraction: 1.666
Molar Refractivity: 77.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.04
ACD/KOC (pH 5.5): 35.82
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.82
Polar Surface Area: 122 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 63.4±7.0 dyne/cm
Molar Volume: 208.9±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-012  (Modified Grain method)
    Subcooled liquid VP: 7.43E-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):  2106
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2332.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.442E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -14.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7184
   Biowin2 (Non-Linear Model)     :   0.8287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2510  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0253
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1399
 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):  9.91E-008 Pa (7.43E-010 mm Hg)
  Log Koa (Koawin est  ): 15.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.3 
       Octanol/air (Koa) model:  334 
   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 =  11.7971 E-12 cm3/molecule-sec
      Half-Life =     0.907 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.880 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    :  150
      Log Koc:  2.176 

 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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.156E+013  hours   (8.982E+011 days)
    Half-Life from Model Lake : 2.352E+014  hours   (9.798E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.25e-006       21.8         1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr




                    

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