ChemSpider 2D Image | 4-Fluoro-N-methyl-N-nitrosoaniline | C7H7FN2O

4-Fluoro-N-methyl-N-nitrosoaniline

  • Molecular FormulaC7H7FN2O
  • Average mass154.142 Da
  • Monoisotopic mass154.054245 Da
  • ChemSpider ID13052

More details:






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

Methyl(4-fluorophenyl)nitrosamine
4-Fluor-N-methyl-N-nitrosoanilin [German] [ACD/IUPAC Name]
4-Fluoro-N-methyl-N-nitrosoaniline [ACD/IUPAC Name]
4-Fluoro-N-méthyl-N-nitrosoaniline [French] [ACD/IUPAC Name]
937-25-7 [RN]
Benzenamine, 4-fluoro-N-methyl-N-nitroso- [ACD/Index Name]
N-nitroso-N-methyl-4-fluoroaniline
Aniline, p-fluoro-N-methyl-N-nitroso-
MFCD00518390
p-Fluoro-N-methyl-N-nitrosoaniline

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

BRN 1841690 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.7±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 118.1±25.1 °C
Index of Refraction: 1.518
Molar Refractivity: 39.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.89
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.77
ACD/KOC (pH 5.5): 177.87
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.77
ACD/KOC (pH 7.4): 177.87
Polar Surface Area: 33 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 36.0±7.0 dyne/cm
Molar Volume: 131.4±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  2602
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4470.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.63E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.184E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -3.638  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6603
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0665  (months      )
   Biowin4 (Primary Survey Model) :   3.6573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0997
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  5.22E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  4.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4558 E-12 cm3/molecule-sec
      Half-Life =     1.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  321.1
      Log Koc:  2.507 

 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 = 0.604 (BCF = 4.02)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  5.63E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      130.4  hours   (5.432 days)
    Half-Life from Model Lake :       1526  hours   (63.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.79            47           1000       
   Water     38.1            1.44e+003    1000       
   Soil      60              2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 869 hr




                    

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