4-Fluorostyrene C8H7F structure

Flashcard maker : Darren Farr

Molecular Formula C8H7F
Average mass 122.140 Da
Density 1.0±0.1 g/cm3
Boiling Point 145.3±9.0 °C at 760 mmHg
Flash Point 26.7±0.0 °C
Molar Refractivity 37.2±0.3 cm3
Polarizability 14.7±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 119.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -34.5 °C SynQuest
      -36 °C Alfa Aesar
      -34.5 °C Jean-Claude Bradley Open Melting Point Dataset 23168
      -36 °C Jean-Claude Bradley Open Melting Point Dataset 5177
      -36 °C Alfa Aesar A14775
      220-250 °C SynQuest 77706, 1900-3-04, 1798-3-01
      -34.5 °C SynQuest 18391, 1798-3-01, 1900-3-04
    • Experimental Boiling Point:

      145-148 °C Alfa Aesar
      67 deg C / 50 mm Hg (155.4811 °C / 760 mmHg)
      Manchester Organics N20141
      67 ° / 50 mm (155.4811 °C / 760 mmHg)
      Matrix Scientific
      145-148 °C Alfa Aesar A14775
      67 °C / 50 mm (155.4811 °C / 760 mmHg)
      Matrix Scientific 006416
      44-45 °C / 15 mmHg (162.8052-164.1449 °C / 760 mmHg)
      SynQuest 18391, 1798-3-01, 1900-3-04
    • Experimental Optical Rotation:

      1.515 Matrix Scientific 006416
    • Experimental Flash Point:

      -35 °C TCI F0461
      26 °C Alfa Aesar
      26 °C Alfa Aesar
      26 °F (-3.3333 °C)
      Alfa Aesar A14775
      26 °C SynQuest 18391, 1798-3-01, 1900-3-04
    • Experimental Gravity:

      25 g/mL SynQuest 1798-3-01, 1900-3-04
      1.024 g/mL Alfa Aesar A14775
      1.02 g/mL Matrix Scientific 006416
      1.0178 g/mL SynQuest 1798-3-01, 1900-3-04
      1.024 g/mL Fluorochem
      1.024 g/l Fluorochem 001296
    • Experimental Refraction Index:

      1.515 Alfa Aesar A14775
      1.515 Matrix Scientific 006416
      1.515 SynQuest 18391, 1798-3-01, 1900-3-04
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-21573]
    • Safety:

      10-36/37/38 Alfa Aesar A14775
      20/21/22 Novochemy
      [NC-21573]
      20/21/36/37/39 Novochemy
      [NC-21573]
      26-37 Alfa Aesar A14775
      3 Alfa Aesar A14775
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A14775
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A14775
      GHS02 Biosynth W-106343
      GHS07; GHS09 Novochemy
      [NC-21573]
      H226 Biosynth W-106343
      H226-H315-H319-H335 Alfa Aesar A14775
      H304; H332 Novochemy
      [NC-21573]
      KEEP COLD/Flammable/Irritant SynQuest 18391, 1900-3-04, 1798-3-01
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A14775
      P332+P313; P305+P351+P338 Novochemy
      [NC-21573]
      R10,R18,R36/37/38 SynQuest 18391, 1900-3-04, 1798-3-01
      R22 Novochemy
      [NC-21573]
      REFRIGERATE, FLAMMABLE Matrix Scientific 006416
      S16,S23,S24/25,S26,S28,S33,S36/37/39,S45 SynQuest 18391, 1900-3-04, 1798-3-01
      S22,S24/25,S36/37/39,S45 SynQuest 1900-3-04, 1798-3-01, 77706
      Warning Alfa Aesar A14775
      Warning Biosynth W-106343
      Warning Novochemy
      [NC-21573]
  • Gas Chromatography
    • Retention Index (Kovats):

      858 (estimated with error: 34) NIST Spectra mainlib_237921, replib_79987

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

Density: 1.0±0.1 g/cm3
Boiling Point: 145.3±9.0 °C at 760 mmHg
Vapour Pressure: 6.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.7±3.0 kJ/mol
Flash Point: 26.7±0.0 °C
Index of Refraction: 1.534
Molar Refractivity: 37.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.04
ACD/KOC (pH 5.5): 1165.75
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.04
ACD/KOC (pH 7.4): 1165.75
Polar Surface Area: 0 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 119.6±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) = 3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 141.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): -43.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.93 (Mean VP of Antoine & Grain methods)
 MP (exp database): -34.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 224
 log Kow used: 3.10 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 162.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.22E-003 atm-m3/mole
 Group Method: 7.92E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.255E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.10 (KowWin est)
 Log Kaw used: -0.881 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.981
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1206
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5223 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.6850 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4176
 Biowin6 (MITI Non-Linear Model): 0.0119
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2338
 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): 727 Pa (5.45 mm Hg)
 Log Koa (Koawin est ): 3.981
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.13E-009 
 Octanol/air (Koa) model: 2.35E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.49E-007 
 Mackay model : 3.3E-007 
 Octanol/air (Koa) model: 1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.5963 E-12 cm3/molecule-sec
 Half-Life = 0.374 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.488 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
 Half-Life = 0.546 Days (at 7E11 mol/cm3)
 Half-Life = 13.097 Hrs
 Fraction sorbed to airborne particulates (phi): 2.4E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 838.6
 Log Koc: 2.924 

 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 = 1.683 (BCF = 48.25)
 log Kow used: 3.10 (estimated)

 Volatilization from Water:
 Henry LC: 0.00792 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.209 hours
 Half-Life from Model Lake : 105.9 hours (4.411 days)

 Removal In Wastewater Treatment:
 Total removal: 76.38 percent
 Total biodegradation: 0.05 percent
 Total sludge adsorption: 3.93 percent
 Total to Air: 72.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 5.33 1000 
 Water 39.7 900 1000 
 Soil 56.3 1.8e+003 1000 
 Sediment 1.13 8.1e+003 0 
 Persistence Time: 201 hr




 

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