ChemSpider 2D Image | 2-Ethyl-N-(4-fluoro-3-nitrophenyl)butanamide | C12H15FN2O3

2-Ethyl-N-(4-fluoro-3-nitrophenyl)butanamide

  • Molecular FormulaC12H15FN2O3
  • Average mass254.258 Da
  • Monoisotopic mass254.106674 Da
  • ChemSpider ID2867644

More details:

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

2-Ethyl-N-(4-fluor-3-nitrophenyl)butanamid [German] [ACD/IUPAC Name]
2-Ethyl-N-(4-fluoro-3-nitrophenyl)butanamide [ACD/IUPAC Name]
2-Éthyl-N-(4-fluoro-3-nitrophényl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 2-ethyl-N-(4-fluoro-3-nitrophenyl)- [ACD/Index Name]
2-Ethyl-N-(4-fluoro-3-nitro-phenyl)-butyramide
MFCD01337203

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

Density: 1.2±0.1 g/cm3
Boiling Point: 410.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 202.3±25.9 °C
Index of Refraction: 1.553
Molar Refractivity: 65.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.05
ACD/KOC (pH 5.5): 858.32
ACD/LogD (pH 7.4): 2.86
ACD/BCF (pH 7.4): 88.05
ACD/KOC (pH 7.4): 858.32
Polar Surface Area: 75 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 205.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-007  (Modified Grain method)
    Subcooled liquid VP: 9.11E-006 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):  5.992
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.286 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.870E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -8.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2784
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0065  (months      )
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0142
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5052
 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):  0.00121 Pa (9.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00247 
       Octanol/air (Koa) model:  0.365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0819 
       Mackay model           :  0.165 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1872 E-12 cm3/molecule-sec
      Half-Life =     1.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  827.2
      Log Koc:  2.918 

 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 = 2.170 (BCF = 147.8)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+007  hours   (4.405E+005 days)
    Half-Life from Model Lake : 1.153E+008  hours   (4.806E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.000466        25.2         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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