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Search term: MF = 'CHF_{3}O'
ChemSpider 2D Image | Trifluoromethanol | CHF3O

Trifluoromethanol

  • Molecular FormulaCHF3O
  • Average mass86.013 Da
  • Monoisotopic mass85.997948 Da
  • ChemSpider ID66527

More details:

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

1493-11-4 [RN]
Methanol, 1,1,1-trifluoro- [ACD/Index Name]
Methanol, trifluoro-
Trifluormethanol [German] [ACD/IUPAC Name]
Trifluoromethanol [ACD/IUPAC Name]
Trifluorométhanol [French] [ACD/IUPAC Name]
Methanol, trifluoro-(6CI,8CI,9CI)
trifluoromethyl alcohol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 22.4±30.0 °C at 760 mmHg
Vapour Pressure: 852.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 31.3±6.0 kJ/mol
Flash Point: 18.9±15.6 °C
Index of Refraction: 1.232
Molar Refractivity: 8.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): 0.46
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 40.40
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.24
Polar Surface Area: 20 Å2
Polarizability: 3.4±0.5 10-24cm3
Surface Tension: 13.2±3.0 dyne/cm
Molar Volume: 58.9±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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -0.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -110.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.3e+005
       log Kow used: -0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8171e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.365E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.22  (KowWin est)
  Log Kaw used:  -3.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1862
   Biowin2 (Non-Linear Model)     :   0.0202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4961  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4492  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5084
   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):  3.04E+005 Pa (2.28E+003 mm Hg)
  Log Koa (Koawin est  ): 2.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-012 
       Octanol/air (Koa) model:  1.71E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-010 
       Mackay model           :  7.89E-010 
       Octanol/air (Koa) model:  1.36E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1400 E-12 cm3/molecule-sec
      Half-Life =    76.400 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.73E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471
      Log Koc:  0.168 

 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: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.56  hours   (1.107 days)
    Half-Life from Model Lake :      367.5  hours   (15.31 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.45            1.83e+003    1000       
   Water     51.5            900          1000       
   Soil      40              1.8e+003     1000       
   Sediment  0.0993          8.1e+003     0          
     Persistence Time: 515 hr

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