ChemSpider 2D Image | N-(3-Acetylphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide | C15H16N4O4

N-(3-Acetylphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide

  • Molecular FormulaC15H16N4O4
  • Average mass316.312 Da
  • Monoisotopic mass316.117157 Da
  • ChemSpider ID1056119

More details:






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

1H-Pyrazole-1-butanamide, N-(3-acetylphenyl)-4-nitro- [ACD/Index Name]
N-(3-Acetylphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide [French] [ACD/IUPAC Name]
N-(3-ACETYLPHENYL)-4-(4-NITROPYRAZOL-1-YL)BUTANAMIDE
N-(3-Acetyl-phenyl)-4-(4-nitro-pyrazol-1-yl)-butyramide
N-(3-acetylphenyl)-4-(4-nitropyrazolyl)butanamide

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

A3525/0149284 [DBID]
ZINC01068874 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 595.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 313.7±27.3 °C
Index of Refraction: 1.628
Molar Refractivity: 83.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.14
ACD/KOC (pH 5.5): 169.65
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.14
ACD/KOC (pH 7.4): 169.65
Polar Surface Area: 110 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 56.1±7.0 dyne/cm
Molar Volume: 236.3±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-008 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):  280.1
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1191.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -14.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5089
   Biowin2 (Non-Linear Model)     :   0.1476
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9119
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3257 E-12 cm3/molecule-sec
      Half-Life =     0.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.862 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  103.4
      Log Koc:  2.014 

 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 = -0.498 (BCF = 0.3179)
       log Kow used: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.246E+013  hours   (5.19E+011 days)
    Half-Life from Model Lake : 1.359E+014  hours   (5.662E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       8.91e-008       15.7         1000       
   Water     35.6            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.0837          8.1e+003     0          
     Persistence Time: 1.14e+003 hr




                    

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