4-Fluoroaniline C6H6FN structure

Flashcard maker : Sarah Taylor

Molecular Formula C6H6FN
Average mass 111.117 Da
Density 1.2±0.1 g/cm3
Boiling Point 188.9±13.0 °C at 760 mmHg
Flash Point 73.9±0.0 °C
Molar Refractivity 30.5±0.3 cm3
Polarizability 12.1±0.5 10-24cm3
Surface Tension 39.3±3.0 dyne/cm
Molar Volume 95.9±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -1.9 °C SynQuest
      -2 °C Alfa Aesar
      -0.8 °C Jean-Claude Bradley Open Melting Point Dataset 19925
      -2 °C Jean-Claude Bradley Open Melting Point Dataset 5145
      -2 °C Alfa Aesar A15597
      -1.9 °C SynQuest 15997, 3630-3-04
      -1.9 °C LabNetwork LN00116378
    • Experimental Boiling Point:

      186-187 °C Alfa Aesar
      187 deg C / 767 mmHg (186.6056 °C / 760 mmHg)
      Manchester Organics E19849
      186-187 °C Matrix Scientific
      186-187 °C Alfa Aesar A15597
      186-187 °C Matrix Scientific 004641
      188 °C SynQuest 15997, 3630-3-04
      186-187 °C Oakwood 001439
      186-187 °C LabNetwork LN00116378
    • Experimental Optical Rotation:

      1.54 Matrix Scientific 004641
    • Experimental LogP:

      1.15 Vitas-M STL168895
    • Experimental Flash Point:

      73 °C Alfa Aesar
      73 °C Alfa Aesar
      73 °F (22.7778 °C)
      Alfa Aesar A15597
      73 °C SynQuest 15997, 3630-3-04
      73 °C Oakwood 001439
      165 °C LabNetwork LN00116378
    • Experimental Gravity:

      1.157-1.159 g/mL / 20 °C Merck Millipore 820567
      20 g/mL Merck Millipore 3447
      20 g/l Merck Millipore 3447, 820567
      25 g/mL SynQuest 3630-3-04
      1.158 g/mL Alfa Aesar A15597
      1.173 g/mL Matrix Scientific 004641
      1.153 g/mL SynQuest 3630-3-04
      1.173 g/mL Oakwood 001439
      1.158 g/mL Fluorochem
      1.158 g/l Fluorochem 001439
    • Experimental Refraction Index:

      1.54 Alfa Aesar A15597
      1.54 Matrix Scientific 004641
      1.5195 SynQuest 15997, 3630-3-04
  • 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
    • 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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