ChemSpider 2D Image | 2,3,3,3-Tetrafluoro-1-propanol | C3H4F4O

2,3,3,3-Tetrafluoro-1-propanol

  • Molecular FormulaC3H4F4O
  • Average mass132.057 Da
  • Monoisotopic mass132.019821 Da
  • ChemSpider ID10331111

More details:

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

1-Propanol, 2,3,3,3-tetrafluoro- [ACD/Index Name]
2,3,3,3-Tetrafluor-1-propanol [German] [ACD/IUPAC Name]
2,3,3,3-Tetrafluoro-1-propanol [ACD/IUPAC Name]
2,3,3,3-Tétrafluoro-1-propanol [French] [ACD/IUPAC Name]
13046-44-1 [RN]
2,3,3,3-tetrafluoropropan-1-ol
MFCD28348037

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

Density: 1.4±0.0 g/cm3
Boiling Point: 105.7±0.0 °C at 760 mmHg
Vapour Pressure: 15.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 40.2±0.0 kJ/mol
Flash Point: 17.7±0.0 °C
Index of Refraction: 1.296
Molar Refractivity: 18.1±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.30
ACD/KOC (pH 5.5): 42.02
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.30
ACD/KOC (pH 7.4): 42.02
Polar Surface Area: 20 Å2
Polarizability: 7.2±0.0 10-24cm3
Surface Tension: 17.1±0.0 dyne/cm
Molar Volume: 97.8±0.0 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) =  0.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  59.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -88.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  151  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.413e+004
       log Kow used: 0.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.119E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.63  (KowWin est)
  Log Kaw used:  -2.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3230
   Biowin2 (Non-Linear Model)     :   0.0317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5487
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8290
 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):  1.97E+004 Pa (148 mm Hg)
  Log Koa (Koawin est  ): 3.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52E-010 
       Octanol/air (Koa) model:  3.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.49E-009 
       Mackay model           :  1.22E-008 
       Octanol/air (Koa) model:  2.75E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8424 E-12 cm3/molecule-sec
      Half-Life =    12.697 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.83E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.023
      Log Koc:  0.955 

 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: 0.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.22  hours
    Half-Life from Model Lake :      207.8  hours   (8.659 days)

 Removal In Wastewater Treatment:
    Total removal:               5.56  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:                3.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            305          1000       
   Water     49.1            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  0.0983          8.1e+003     0          
     Persistence Time: 403 hr

Click to predict properties on the Chemicalize site


Advertisement