ChemSpider 2D Image | N,N-diethyl-2,4-dinitro-5-fluoroaniline | C10H12FN3O4

N,N-diethyl-2,4-dinitro-5-fluoroaniline

  • Molecular FormulaC10H12FN3O4
  • Average mass257.218 Da
  • Monoisotopic mass257.081177 Da
  • ChemSpider ID73378

More details:

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

230-025-4 [EINECS]
6917-48-2 [RN]
Benzenamine, N,N-diethyl-5-fluoro-2,4-dinitro- [ACD/Index Name]
N,N-diethyl-2,4-dinitro-5-fluoroaniline
N,N-Diethyl-5-fluor-2,4-dinitroanilin [German] [ACD/IUPAC Name]
N,N-Diethyl-5-fluoro-2,4-dinitroaniline [ACD/IUPAC Name]
N,N-Diéthyl-5-fluoro-2,4-dinitroaniline [French] [ACD/IUPAC Name]
N,N-Diethyl-5-fluoro-2,4-dinitrobenzenamine
diethyl(5-fluoro-2,4-dinitrophenyl)amine
Diethyl-(5-fluoro-2,4-dinitro-phenyl)-amine
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 395.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.8±27.9 °C
    Index of Refraction: 1.583
    Molar Refractivity: 62.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.23
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 95.80
    ACD/KOC (pH 5.5): 911.76
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 95.80
    ACD/KOC (pH 7.4): 911.76
    Polar Surface Area: 95 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 52.5±3.0 dyne/cm
    Molar Volume: 188.3±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) =  3.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000113 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):  19.41
       log Kow used: 3.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.309 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.970E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.57  (KowWin est)
  Log Kaw used:  -5.610  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.180
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0002
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6298  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3796
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9649
 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):  0.0151 Pa (0.000113 mm Hg)
  Log Koa (Koawin est  ): 9.180
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  0.000372 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00714 
       Mackay model           :  0.0157 
       Octanol/air (Koa) model:  0.0289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.5744 E-12 cm3/molecule-sec
      Half-Life =     0.520 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.238 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  645.9
      Log Koc:  2.810 

 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 = 2.046 (BCF = 111.2)
       log Kow used: 3.57 (estimated)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.565E+004  hours   (652.2 days)
    Half-Life from Model Lake : 1.709E+005  hours   (7120 days)

 Removal In Wastewater Treatment:
    Total removal:              14.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.53  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       0.0561          12.5         1000       
   Water     5.94            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.785           3.89e+004    0          
     Persistence Time: 5.53e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement