4-Trifluoromethylphenol C7H5F3O structure – Flashcards

Flashcard maker : Thomas Alday

Molecular Formula C7H5F3O
Average mass 162.109 Da
Density 1.3±0.1 g/cm3
Boiling Point 185.5±35.0 °C at 760 mmHg
Flash Point 80.1±20.4 °C
Molar Refractivity 33.1±0.3 cm3
Polarizability 13.1±0.5 10-24cm3
Surface Tension 28.1±3.0 dyne/cm
Molar Volume 121.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      45-47 °C SynQuest
      46 °C TCI H0644
      46-48 °C Merck Millipore 4646, 841244
      46 °C Jean-Claude Bradley Open Melting Point Dataset 23164
      45-47 °C SynQuest 51749, 2801-3-04
      45-47 °C LabNetwork LN00008728
    • Experimental Boiling Point:

      71-72 °C / 8 mmHg (218.8585-220.2486 °C / 760 mmHg)
      SynQuest 51749, 2801-3-04
    • Experimental Flash Point:

      83 °C SynQuest 51749, 2801-3-04
      183 °C LabNetwork LN00008728
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      45-47 °C J&K Scientific 127091
      46 °C TCI
      46 °C TCI H0644
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy
      [NC-12565]
    • Safety:

      20/21/22 Novochemy
      [NC-12565]
      20/21/36/37/39 Novochemy
      [NC-12565]
      Danger Biosynth W-106373
      Flammable / Toxic / Irritant Ubichem
      GHS02; GHS05; GHS06 Biosynth W-106373
      GHS07; GHS09 Novochemy
      [NC-12565]
      H228; H301; H315; H318; H335 Biosynth W-106373
      H332; H403 Novochemy
      [NC-12565]
      IRRITANT Matrix Scientific 087913
      P210; P261; P280; P301+P310; P305+P351+P338 Biosynth W-106373
      P273; P301; P310 Novochemy
      [NC-12565]
      R52/53 Novochemy
      [NC-12565]
      Warning Novochemy
      [NC-12565]
      Xn Abblis Chemicals AB1002338
  • Gas Chromatography
    • Retention Index (Kovats):

      848 (estimated with error: 89) NIST Spectra mainlib_236736, replib_136298

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

Density: 1.3±0.1 g/cm3
Boiling Point: 185.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 80.1±20.4 °C
Index of Refraction: 1.458
Molar Refractivity: 33.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.71
ACD/KOC (pH 5.5): 784.68
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 72.22
ACD/KOC (pH 7.4): 729.30
Polar Surface Area: 20 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 121.4±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) = 2.48
 Log Kow (Exper. database match) = 2.82
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 176.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 13.53 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.387 (Modified Grain method)
 MP (exp database): 46 deg C
 Subcooled liquid VP: 0.602 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 993.9
 log Kow used: 2.82 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1471.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.87E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.305E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.82 (exp database)
 Log Kaw used: -3.701 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.521
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2658
 Biowin2 (Non-Linear Model) : 0.0171
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3843 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3791 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3791
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5351
 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): 80.3 Pa (0.602 mm Hg)
 Log Koa (Koawin est ): 6.521
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.74E-008 
 Octanol/air (Koa) model: 8.15E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-006 
 Mackay model : 2.99E-006 
 Octanol/air (Koa) model: 6.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.8388 E-12 cm3/molecule-sec
 Half-Life = 1.564 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 18.768 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.17E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1912
 Log Koc: 3.282 

 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 = 1.471 (BCF = 29.61)
 log Kow used: 2.82 (expkow database)

 Volatilization from Water:
 Henry LC: 4.87E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 154.4 hours (6.432 days)
 Half-Life from Model Lake : 1791 hours (74.62 days)

 Removal In Wastewater Treatment:
 Total removal: 4.68 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.30 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 1.19 37.5 1000 
 Water 20.2 900 1000 
 Soil 78.3 1.8e+003 1000 
 Sediment 0.311 8.1e+003 0 
 Persistence Time: 1e+003 hr




 

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