ChemSpider 2D Image | Trifluoronitrosomethane | CF3NO

Trifluoronitrosomethane

  • Molecular FormulaCF3NO
  • Average mass99.012 Da
  • Monoisotopic mass98.993195 Da
  • ChemSpider ID60949

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

334-99-6 [RN]
Methane, trifluoronitroso- [ACD/Index Name]
Trifluor(nitroso)methan [German] [ACD/IUPAC Name]
Trifluoro(nitroso)methane [ACD/IUPAC Name]
Trifluoro(nitroso)méthane [French] [ACD/IUPAC Name]
Trifluoronitrosomethane
206-383-2 [EINECS]
3-[[[2-[2-(dimethylamino)ethyl]-2-(1-naphthalenyl)pentylidene]amino]methyl]-N,N-dimethyl-3-(1-naphthalenyl)-1-hexanamine
CF3NO
Methane,trifluoronitroso-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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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