Trifluoro(nitroso)methane CF3NO structure – Flashcards

Flashcard maker : Marie Florence
Molecular Formula CF3NO
Average mass 99.012 Da
Density 1.5±0.1 g/cm3
Boiling Point -84.0±35.0 °C at 760 mmHg
Flash Point -118.3±15.6 °C
Molar Refractivity 11.2±0.5 cm3
Polarizability 4.4±0.5 10-24cm3
Surface Tension 19.0±7.0 dyne/cm
Molar Volume 64.1±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -196.6 °C SynQuest
      -196.6 °C Manchester Organics
      [J10222]
      -196.6 °C SynQuest 27729, 4145-2-01
    • Experimental Boiling Point:

      -85 °C Manchester Organics
      [J10222]
      -85 °C SynQuest 27729, 4145-2-01
  • Miscellaneous
    • Safety:

      Highly Toxic SynQuest 27729, 4145-2-01
      R26/27/28 SynQuest 27729, 4145-2-01

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

Density: 1.5±0.1 g/cm3
Boiling Point: -84.0±35.0 °C at 760 mmHg
Vapour Pressure: 24911.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 17.2±3.0 kJ/mol
Flash Point: -118.3±15.6 °C
Index of Refraction: 1.279
Molar Refractivity: 11.2±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.26
ACD/KOC (pH 5.5): 114.15
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.26
ACD/KOC (pH 7.4): 114.15
Polar Surface Area: 29 Å2
Polarizability: 4.4±0.5 10-24cm3
Surface Tension: 19.0±7.0 dyne/cm
Molar Volume: 64.1±7.0 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) = 1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -45.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): -98.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.46E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.458e+004
 log Kow used: 1.06 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1817 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.77E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.791E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.06 (KowWin est)
 Log Kaw used: -1.140 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.200
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1800
 Biowin2 (Non-Linear Model) : 0.0168
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4674 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4305 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4697
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 7.85E+005 Pa (5.89E+003 mm Hg)
 Log Koa (Koawin est ): 2.200
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.82E-012 
 Octanol/air (Koa) model: 3.89E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.38E-010 
 Mackay model : 3.06E-010 
 Octanol/air (Koa) model: 3.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.0000 E-12 cm3/molecule-sec
 Half-Life = -------
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.22E-010 (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 = 0.118 (BCF = 1.312)
 log Kow used: 1.06 (estimated)

 Volatilization from Water:
 Henry LC: 0.00177 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.345 hours
 Half-Life from Model Lake : 98.1 hours (4.088 days)

 Removal In Wastewater Treatment:
 Total removal: 42.72 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 1.16 percent
 Total to Air: 41.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 43.9 1e+005 1000 
 Water 46.2 900 1000 
 Soil 9.79 1.8e+003 1000 
 Sediment 0.0989 8.1e+003 0 
 Persistence Time: 191 hr
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