trifluoroethylamine C2H4F3N structure

Flashcard maker : Judith Simpson

Molecular Formula C2H4F3N
Average mass 99.055 Da
Density 1.2┬▒0.1 g/cm3
Boiling Point 36.0┬▒35.0 °C at 760 mmHg
Flash Point -16.7┬▒0.0 °C
Molar Refractivity 15.3┬▒0.3 cm3
Polarizability 6.1┬▒0.5 10-24cm3
Surface Tension 16.5┬▒3.0 dyne/cm
Molar Volume 81.6┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      36-38 ┬░C Alfa Aesar
      37-38 ┬░C Manchester Organics E19400
      37-38 ┬░C Matrix Scientific
      36-38 ┬░C Alfa Aesar B20789
      37-38 ┬░C Matrix Scientific 003711
      36-37 ┬░C SynQuest 26745, 3130-3-04
      37-38 ┬░C Oakwood 003057
      36-37 ┬░C LabNetwork LN00008843
    • Experimental Optical Rotation:

      1.301 Matrix Scientific 003711
    • Experimental Vapor Pressure:

      450 mmHg SynQuest
      450 ┬░C SynQuest 26745
      450 mmHg SynQuest 26745, 3130-3-04
    • Experimental Flash Point:

      -16 ┬░C Alfa Aesar
      -16 ┬░C Alfa Aesar
      -16 ┬░F (-26.6667 ┬░C)
      Alfa Aesar B20789
      -16 ┬░C SynQuest 26745, 3130-3-04
      -16 ┬░C Oakwood 003057
      -17 ┬░C LabNetwork LN00008843
    • Experimental Gravity:

      25 g/mL SynQuest 3130-3-04
      1.245 g/mL Alfa Aesar B20789
      1.245 g/mL Matrix Scientific 003711
      1.259 g/mL SynQuest 3130-3-04
      1.245 g/mL Oakwood 003057
      1.245 g/mL Fluorochem
      1.245 g/l Fluorochem 003057
    • Experimental Refraction Index:

      1.295 Alfa Aesar B20789
      1.301 Matrix Scientific 003711
      1.295 SynQuest 26745, 3130-3-04
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-30406]
    • Safety:

      11/20/1934 Alfa Aesar B20789
      11/20/1934 12:00:00 AM Alfa Aesar B20789
      11-20-34 Alfa Aesar B20789
      20/21/22 Novochemy
      [NC-30406]
      20/21/36/37/39 Novochemy
      [NC-30406]
      3 Alfa Aesar B20789
      3-9-16-26-36/37/39-45 Alfa Aesar B20789
      Danger Alfa Aesar B20789
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B20789
      GHS07; GHS09 Novochemy
      [NC-30406]
      H225-H314-H332 Alfa Aesar B20789
      H304; H403 Novochemy
      [NC-30406]
      Highly Flammable/Corrosive/Harmful/Keep Cold SynQuest 26745, 3130-3-04
      IRRITANT-HARMFUL, FLAMMABLE, CORROSIVE Matrix Scientific 003711
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B20789
      P305+P351+P338; P376; P270 Novochemy
      [NC-30406]
      R11,20/21/22,R36/37/38 SynQuest 26745, 3130-3-04
      R11,R22,R34,R52/53 SynQuest 3130-3-04
      R22 Novochemy
      [NC-30406]
      S3/7,S15,S16,S24/25,S36/37/39,S45 SynQuest 26745, 3130-3-04
      S3/7,S16,S24/25,S26,S36/37/39,S45,S61 SynQuest 3130-3-04
      Warning Novochemy
      [NC-30406]
  • Gas Chromatography
    • Retention Index (Kovats):

      297 (estimated with error: 89) NIST Spectra mainlib_118517, replib_238208

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

Density: 1.2┬▒0.1 g/cm3
Boiling Point: 36.0┬▒35.0 °C at 760 mmHg
Vapour Pressure: 501.5┬▒0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.1┬▒3.0 kJ/mol
Flash Point: -16.7┬▒0.0 °C
Index of Refraction: 1.301
Molar Refractivity: 15.3┬▒0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.24
ACD/LogD (pH 5.5): -0.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.15
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.92
Polar Surface Area: 26 Å2
Polarizability: 6.1┬▒0.5 10-24cm3
Surface Tension: 16.5┬▒3.0 dyne/cm
Molar Volume: 81.6┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.27
 Log Kow (Exper. database match) = 0.24
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 18.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -88.25 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 475 (Mean VP of Antoine & Grain methods)
 BP (exp database): 37.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 7.478e+005
 log Kow used: 0.24 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4062e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.92E-005 atm-m3/mole
 Group Method: 2.08E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.279E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.24 (exp database)
 Log Kaw used: -2.490 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3338
 Biowin2 (Non-Linear Model) : 0.0494
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4917 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4737 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5523
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0394
 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): 6.32E+004 Pa (474 mm Hg)
 Log Koa (Koawin est ): 2.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.75E-011 
 Octanol/air (Koa) model: 1.32E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.71E-009 
 Mackay model : 3.8E-009 
 Octanol/air (Koa) model: 1.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.6167 E-12 cm3/molecule-sec
 Half-Life = 17.343 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.76E-009 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 72.59
 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 = 0.500 (BCF = 3.162)
 log Kow used: 0.24 (expkow database)

 Volatilization from Water:
 Henry LC: 2.08E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 29.03 hours (1.21 days)
 Half-Life from Model Lake : 400.2 hours (16.67 days)

 Removal In Wastewater Treatment:
 Total removal: 2.98 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.74 percent
 Total to Air: 1.14 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.07 276 1000 
 Water 51.4 900 1000 
 Soil 41.4 1.8e+003 1000 
 Sediment 0.1 8.1e+003 0 
 Persistence Time: 512 hr




 

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