3-Fluoroaniline C6H6FN structure

Flashcard maker : Killian Parsons

C6H6FN structure
Molecular Formula C6H6FN
Average mass 111.117 Da
Density 1.2±0.1 g/cm3
Boiling Point 186.3±13.0 °C at 760 mmHg
Flash Point 77.2±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:

      -5 °C Jean-Claude Bradley Open Melting Point Dataset 26636
      -2 °C SynQuest 15976, 3630-3-03
      -2 °C LabNetwork LN00223197
    • Experimental Boiling Point:

      186-187 °C Alfa Aesar
      186-187 °C Alfa Aesar A14228
      186 °C / 756 mmHg (186.2229 °C / 760 mmHg)
      SynQuest 15976, 3630-3-03
      186-187 °C Oakwood 001438
      186-187 °C LabNetwork LN00223197
    • Experimental LogP:

      1.386 Vitas-M STL164342
    • Experimental Flash Point:

      77 °C Alfa Aesar
      77 °C Alfa Aesar
      77 °F (25 °C)
      Alfa Aesar A14228
      77 °C SynQuest 15976, 3630-3-03
      77 °C Oakwood 001438
      77 °C LabNetwork LN00223197
    • Experimental Gravity:

      20 g/mL Merck Millipore 3446
      20 g/l Merck Millipore 3446, 820566
      20 g/mL SynQuest 3630-3-03
      1.156 g/mL Alfa Aesar A14228
      1.156 g/mL SynQuest 3630-3-03
      1.156 g/mL Oakwood 001438
      1.156 g/mL Fluorochem
      1.156 g/l Fluorochem 001438
    • Experimental Refraction Index:

      1.544 Alfa Aesar A14228
      1.5436 SynQuest 15976, 3630-3-03
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
    • Safety:

      20/21/22 Novochemy
      20/21/22-33-36/38 Alfa Aesar A14228
      20/21/36/37/39 Novochemy
      26-28-36/37 Alfa Aesar A14228
      6.1 Alfa Aesar A14228
      Danger Biosynth W-106560
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A14228
      GHS05; GHS07 Biosynth W-106560
      GHS07; GHS09 Novochemy
      H302; H315; H318; H335 Biosynth W-106560
      H332; H403 Novochemy
      H373-H302-H312-H332-H315-H319 Alfa Aesar A14228
      Harmful/Irritant/Irritant/Air Sensitive/Keep Cold/Store under Argon SynQuest 15976, 3630-3-03
      P260-P261-P280-P305+P351+P338-P304+P340-P501a Alfa Aesar A14228
      P261; P280; P305+P351+P338 Biosynth W-106560
      P309+P311; P211; P242 Novochemy
      R20/21/22,R36/37/38 SynQuest 3630-3-03
      R52/53 Novochemy
      S13,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 3630-3-03
      Toxic/Harmful/Corrosive/Irritant/Light Sensitive/Air Sensitive/Keep Cold/Store under Argon SynQuest 15976
      Warning Alfa Aesar A14228
      Warning Novochemy
  • Gas Chromatography
    • Retention Index (Kovats):

      967 (estimated with error: 89) NIST Spectra mainlib_230437, replib_291891, replib_372280
      1008 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 372190; 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
    • Retention Index (Linear):

      977.7 (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: 372190; 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: 186.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 77.2±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: 1.39
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.96
ACD/KOC (pH 5.5): 124.49
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.03
ACD/KOC (pH 7.4): 125.96
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) = 1.30
 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): 0.653 (Mean VP of Antoine & Grain methods)
 MP (exp database): -5 deg C
 BP (exp database): 188 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8368
 log Kow used: 1.30 (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]: 1.141E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.30 (exp database)
 Log Kaw used: -4.042 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.342
 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): 79.3 Pa (0.595 mm Hg)
 Log Koa (Koawin est ): 5.342
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.78E-008 
 Octanol/air (Koa) model: 5.4E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-006 
 Mackay model : 3.03E-006 
 Octanol/air (Koa) model: 4.32E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 134.8403 E-12 cm3/molecule-sec
 Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.952 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.2E-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 = 0.301 (BCF = 2)
 log Kow used: 1.30 (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: 2.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.83 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 0.179 1.9 1000 
 Water 45.6 900 1000 
 Soil 54.1 1.8e+003 1000 
 Sediment 0.105 8.1e+003 0 
 Persistence Time: 594 hr


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