ChemSpider 2D Image | 4-Fluoro-N-methylaniline | C7H8FN

4-Fluoro-N-methylaniline

  • Molecular FormulaC7H8FN
  • Average mass125.144 Da
  • Monoisotopic mass125.064079 Da
  • ChemSpider ID61339

More details:






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

207-294-1 [EINECS]
459-59-6 [RN]
4-Fluor-N-methylanilin [German] [ACD/IUPAC Name]
4-Fluoro-N-methylaniline [ACD/IUPAC Name]
4-Fluoro-N-méthylaniline [French] [ACD/IUPAC Name]
4-Fluoro-N-methylbenzenamine
Benzenamine, 4-fluoro-N-methyl- [ACD/Index Name]
FR DM1 [WLN]
N-(4-Fluorophenyl)-N-methylamine
P-FLUORO-N-METHYLANILINE
More...

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

88F75YIS0F [DBID]
223069_ALDRICH [DBID]
CCRIS 4693 [DBID]
UNII:88F75YIS0F [DBID]
ZINC01847398 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-37053]
    • Safety:

      20/21/22 Novochemy [NC-37053]
      20/21/36/37/39 Novochemy [NC-37053]
      22-37/38-41-43-52/53 Alfa Aesar H55105
      23-24-26-36/39-60-61 Alfa Aesar H55105
      6.1 Alfa Aesar H55105
      Danger Alfa Aesar H55105
      GHS07; GHS09 Novochemy [NC-37053]
      H318-H302-H317-H335-H315-H412 Alfa Aesar H55105
      H332; H403 Novochemy [NC-37053]
      IRRITANT Matrix Scientific 031416
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H55105
      P332+P313; P305+P351+P338 Novochemy [NC-37053]
      R52/53 Novochemy [NC-37053]
      Warning Novochemy [NC-37053]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 181.4±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 63.5±22.6 °C
Index of Refraction: 1.547
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.47
ACD/KOC (pH 5.5): 223.85
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.30
ACD/KOC (pH 7.4): 267.65
Polar Surface Area: 12 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 113.1±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2660
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -3.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.520
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3558
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2328
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0970
 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):  273 Pa (2.05 mm Hg)
  Log Koa (Koawin est  ): 5.520
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-008 
       Octanol/air (Koa) model:  8.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-007 
       Mackay model           :  8.78E-007 
       Octanol/air (Koa) model:  6.5E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.6634 E-12 cm3/molecule-sec
      Half-Life =     0.683 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.37E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.3
      Log Koc:  2.022 

 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 = 0.704 (BCF = 5.061)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      135.4  hours   (5.64 days)
    Half-Life from Model Lake :       1570  hours   (65.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.27  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.977           16.4         1000       
   Water     34.7            900          1000       
   Soil      64.2            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 728 hr




                    

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