Trifluoromethanol CHF3O structure Flashcard

CHF3O structure
Molecular FormulaCHF3O
Average mass86.013 Da
Density1.5±0.1 g/cm3
Boiling Point22.4±30.0 °C at 760 mmHg
Flash Point18.9±15.6 °C
Molar Refractivity8.7±0.3 cm3
Polarizability3.4±0.5 10-24cm3
Surface Tension13.2±3.0 dyne/cm
Molar Volume58.9±3.0 cm3
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon

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

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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