ChemSpider 2D Image | N-{1-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-2-(4-nitro-1H-pyrazol-1-yl)acetamide | C17H22N4O3

N-{1-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-2-(4-nitro-1H-pyrazol-1-yl)acetamide

  • Molecular FormulaC17H22N4O3
  • Average mass330.382 Da
  • Monoisotopic mass330.169189 Da
  • ChemSpider ID3730887

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

1H-Pyrazole-1-acetamide, N-[1-[4-(1,1-dimethylethyl)phenyl]ethyl]-4-nitro- [ACD/Index Name]
N-{1-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-2-(4-nitro-1H-pyrazol-1-yl)acetamid [German] [ACD/IUPAC Name]
N-{1-[4-(2-Methyl-2-propanyl)phenyl]ethyl}-2-(4-nitro-1H-pyrazol-1-yl)acetamide [ACD/IUPAC Name]
N-{1-[4-(2-Méthyl-2-propanyl)phényl]éthyl}-2-(4-nitro-1H-pyrazol-1-yl)acétamide [French] [ACD/IUPAC Name]
512816-80-7 [RN]
AC1NCN75
AGN-PC-0JWWGI
CHEMBL1864063
MLS001179468
MolPort-002-751-664
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41924260 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.1±28.7 °C
    Index of Refraction: 1.588
    Molar Refractivity: 92.2±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.24
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 139.82
    ACD/KOC (pH 5.5): 1195.12
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 139.82
    ACD/KOC (pH 7.4): 1195.12
    Polar Surface Area: 93 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 45.3±7.0 dyne/cm
    Molar Volume: 274.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.58E-010  (Modified Grain method)
    Subcooled liquid VP: 4.14E-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):  3.078
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.469E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3114
   Biowin2 (Non-Linear Model)     :   0.0383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0331  (months      )
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1735
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1119
 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):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  743 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8725 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.160 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.065E+004
      Log Koc:  4.027 

 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 = 2.033 (BCF = 108)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.708E+010  hours   (1.545E+009 days)
    Half-Life from Model Lake : 4.045E+011  hours   (1.685E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.21e-006       10.3         1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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