ChemSpider 2D Image | BY1575000 | C6H6FN

BY1575000

  • Molecular FormulaC6H6FN
  • Average mass111.117 Da
  • Monoisotopic mass111.048424 Da
  • ChemSpider ID9349

More details:



Featured data source



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

1-Amino-4-fluorobenzene
206-735-5 [EINECS]
371-40-4 [RN]
4-Fluoranilin [German] [ACD/IUPAC Name]
4-Fluoroaniline [ACD/IUPAC Name]
4-Fluoroaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-fluoro- [ACD/Index Name]
BY1575000
(4-fluorophenyl)amine
[371-40-4]
More...

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

60HI1G076Z [DBID]
MFCD00007829 [DBID]
46490_FLUKA [DBID]
AI3-52386 [DBID]
BRN 0742030 [DBID]
C11014 [DBID]
CCRIS 4693 [DBID]
CCRIS 5059 [DBID]
F3800_ALDRICH [DBID]
HSDB 2691 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      black liquid Novochemy [NC-30702]
    • Safety:

      20/21/22 Novochemy [NC-30702]
      20/21/22-33-34 Alfa Aesar A15597
      20/21/36/37/39 Novochemy [NC-30702]
      26-28-36/37/39-45 Alfa Aesar A15597
      6.1 Alfa Aesar A15597
      Danger Alfa Aesar A15597
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A15597
      GHS02; GHS07; GHS09 Novochemy [NC-30702]
      H314-H373-H302-H312-H332 Alfa Aesar A15597
      H332; H403 Novochemy [NC-30702]
      IRRITANT, TOXIC Matrix Scientific 004641
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A15597
      P309+P311; P211; P242 Novochemy [NC-30702]
      R52/53 Novochemy [NC-30702]
      Toxic/Corrosive/Harmful/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 15997, 3630-3-04
      Warning Novochemy [NC-30702]
    • Target Organs:

      Lysozyme TargetMol T0655
    • Chemical Class:

      A primary arylamine that is the derivative of aniline in which the hydrogen at position 4 has been substituted by fluorine. It is used as an intermediate in the manufacture of pharmaceuticals, herbic ides and plant growth regulators. ChEBI CHEBI:28546, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28546
    • Bio Activity:

      Lysozyme TargetMol T0655
      Others TargetMol T0655
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 89) NIST Spectra mainlib_230447, replib_1576, replib_372281
      1001 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 371404; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      996 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1 m; Column type: Packed; Start T: 180 C; CAS no: 371404; Active phase: Apiezon L; Carrier gas: N2; Substrate: Celite; Data type: Kovats RI; Authors: Vernon, F.; Edwards, G.T., Gas-liquid chromatography on fluorinated stationary phases. II. Fluorinated compounds containing a functional group, J. Chromatogr., 114, 1975, 87-93.) NIST Spectra nist ri
    • Retention Index (Linear):

      967.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 371404; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 188.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 73.9±0.0 °C
Index of Refraction: 1.548
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 4.00
ACD/KOC (pH 5.5): 90.30
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.57
ACD/KOC (pH 7.4): 103.24
Polar Surface Area: 26 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 95.9±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) =  1.28
    Log Kow (Exper. database match) =  1.15
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.876  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.8 deg C
    BP  (exp database):  182 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.124e+004
       log Kow used: 1.15 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19471 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-006  atm-m3/mole
   Group Method:   6.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (exp database)
  Log Kaw used:  -4.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.192
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3491
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4117  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2741
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  106 Pa (0.796 mm Hg)
  Log Koa (Koawin est  ): 5.192
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  3.82E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  3.06E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.3346 E-12 cm3/molecule-sec
      Half-Life =     0.294 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.64E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  72.53
      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 = 0.185 (BCF = 1.533)
       log Kow used: 1.15 (expkow database)

 Volatilization from Water:
    Henry LC:  6.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      101.6  hours   (4.233 days)
    Half-Life from Model Lake :       1197  hours   (49.86 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.636           7.07         1000       
   Water     47.7            900          1000       
   Soil      51.6            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 578 hr




                    

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