ChemSpider 2D Image | 2-(3-Methyl-4-nitrophenoxy)-N-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]acetamide | C16H19N3O5

2-(3-Methyl-4-nitrophenoxy)-N-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]acetamide

  • Molecular FormulaC16H19N3O5
  • Average mass333.339 Da
  • Monoisotopic mass333.132477 Da
  • ChemSpider ID2243586

More details:

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

2-(3-Methyl-4-nitrophenoxy)-N-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]acetamid [German] [ACD/IUPAC Name]
2-(3-Methyl-4-nitrophenoxy)-N-[5-(2-methyl-2-propanyl)-1,2-oxazol-3-yl]acetamide [ACD/IUPAC Name]
2-(3-Méthyl-4-nitrophénoxy)-N-[5-(2-méthyl-2-propanyl)-1,2-oxazol-3-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[5-(1,1-dimethylethyl)-3-isoxazolyl]-2-(3-methyl-4-nitrophenoxy)- [ACD/Index Name]
MFCD07358290
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(3-methyl-4-nitrophenoxy)acetamide
N-(5-tert-butyl-3-isoxazolyl)-2-(3-methyl-4-nitrophenoxy)acetamide
N-(5-tert-Butyl-isoxazol-3-yl)-2-(3-methyl-4-nitro-phenoxy)-acetamide

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

ZINC04750542 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 571.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.579
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.82
ACD/KOC (pH 5.5): 1619.77
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.79
ACD/KOC (pH 7.4): 1619.59
Polar Surface Area: 110 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 261.7±3.0 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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-010  (Modified Grain method)
    Subcooled liquid VP: 5.04E-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):  4.602
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.557E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -12.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.358
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4966
   Biowin2 (Non-Linear Model)     :   0.3918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8936  (months      )
   Biowin4 (Primary Survey Model) :   3.3190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0473
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0683
 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):  6.72E-006 Pa (5.04E-008 mm Hg)
  Log Koa (Koawin est  ): 15.358
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  560 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.942 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.5949 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4970
      Log Koc:  3.696 

 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 = 1.860 (BCF = 72.43)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.772E+010  hours   (1.988E+009 days)
    Half-Life from Model Lake : 5.206E+011  hours   (2.169E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       2.75e-006       1.84         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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