ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide | C14H15N5O4

N-(4-Acetamidophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC14H15N5O4
  • Average mass317.300 Da
  • Monoisotopic mass317.112396 Da
  • ChemSpider ID1242240

More details:

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

1H-Pyrazole-1-acetamide, N-[4-(acetylamino)phenyl]-5-methyl-3-nitro- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
N-(4-ACETAMIDOPHENYL)-2-(5-METHYL-3-NITROPYRAZOL-1-YL)ACETAMIDE
N-(4-Acetylamino-phenyl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-acetamide
N-[4-(acetylamino)phenyl]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
N-[4-(acetylamino)phenyl]-2-(5-methyl-3-nitropyrazolyl)acetamide

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

A3687/0156442 [DBID]
ZINC01428830 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 665.1±55.0 °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: 356.0±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 82.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.58
ACD/BCF (pH 5.5): 1.62
ACD/KOC (pH 5.5): 49.22
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.62
ACD/KOC (pH 7.4): 49.22
Polar Surface Area: 122 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 224.1±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) =  0.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 3.72E-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):  593.7
       log Kow used: 0.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.96  (KowWin est)
  Log Kaw used:  -14.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1451  (months      )
   Biowin4 (Primary Survey Model) :   3.6239  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0338
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4162
 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):  4.96E-008 Pa (3.72E-010 mm Hg)
  Log Koa (Koawin est  ): 15.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  60.5 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6457 E-12 cm3/molecule-sec
      Half-Life =     0.684 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248
      Log Koc:  2.394 

 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: 0.96 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.998E+013  hours   (8.325E+011 days)
    Half-Life from Model Lake :  2.18E+014  hours   (9.082E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.21e-006       16.4         1000       
   Water     43.7            1.44e+003    1000       
   Soil      56.2            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

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