ChemSpider 2D Image | 2'-FLUORO-4'-NITROACETANILID | C8H7FN2O3

2'-FLUORO-4'-NITROACETANILID

  • Molecular FormulaC8H7FN2O3
  • Average mass198.151 Da
  • Monoisotopic mass198.044067 Da
  • ChemSpider ID2656266

More details:

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

2'-FLUORO-4'-NITROACETANILID
348-19-6 [RN]
Acetamide, N-(2-fluoro-4-nitrophenyl)- [ACD/Index Name]
MFCD00033912 [MDL number]
N-(2-Fluor-4-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Fluoro-4-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(2-Fluoro-4-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-(2-fluoro-4-nitrophenyl)acetamide|2'-FLUORO-4'-NITROACETANILIDE
[348-19-6] [RN]
2-FLUORO-4-NITROACETANILID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 391.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.1±3.0 kJ/mol
    Flash Point: 190.3±25.1 °C
    Index of Refraction: 1.595
    Molar Refractivity: 47.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.38
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.39
    ACD/KOC (pH 5.5): 159.57
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 8.39
    ACD/KOC (pH 7.4): 159.57
    Polar Surface Area: 75 Å2
    Polarizability: 18.7±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 138.6±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-006  (Modified Grain method)
    Subcooled liquid VP: 8.09E-005 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):  1492
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3811.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.768E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -8.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.205
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2517
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1305  (months      )
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3117
 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):  0.0108 Pa (8.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.205
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.00394 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00995 
       Mackay model           :  0.0218 
       Octanol/air (Koa) model:  0.239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6258 E-12 cm3/molecule-sec
      Half-Life =    17.092 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.66
      Log Koc:  1.861 

 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 = 0.280 (BCF = 1.905)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.902E+007  hours   (1.209E+006 days)
    Half-Life from Model Lake : 3.166E+008  hours   (1.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.000285        410          1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.7            2.88e+003    1000       
   Sediment  0.0905          1.3e+004     0          
     Persistence Time: 1.38e+003 hr

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