ChemSpider 2D Image | 2,3,3,3-Tetrafluoropropene | C3H2F4

2,3,3,3-Tetrafluoropropene

  • Molecular FormulaC3H2F4
  • Average mass114.042 Da
  • Monoisotopic mass114.009262 Da
  • ChemSpider ID2057041

More details:






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

1-Propene, 2,3,3,3-tetrafluoro- [ACD/Index Name]
2,3,3,3-Tetrafluor-1-propen [German] [ACD/IUPAC Name]
2,3,3,3-Tetrafluoro-1-propene [ACD/IUPAC Name]
2,3,3,3-Tétrafluoro-1-propène [French] [ACD/IUPAC Name]
2,3,3,3-Tetrafluoroprop-1-ene
2,3,3,3-Tetrafluoropropene [Wiki]
HFO-1234yf
1,1,1,2-tetrafluoro-2-propene
1H,1H-Perfluoroprop-1-ene
2,3,3,3-Tetrafluoropropene-1
More...

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

MFCD01320735 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: -36.3±8.0 °C at 760 mmHg
Vapour Pressure: 5936.9±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.0±3.0 kJ/mol
Flash Point: -100.6±7.1 °C
Index of Refraction: 1.271
Molar Refractivity: 16.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.59
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.73
ACD/KOC (pH 5.5): 214.96
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.73
ACD/KOC (pH 7.4): 214.96
Polar Surface Area: 0 Å2
Polarizability: 6.4±0.5 10-24cm3
Surface Tension: 10.3±3.0 dyne/cm
Molar Volume: 94.8±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -34.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -147.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.08E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1542
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  760.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.396E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  1.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1728
   Biowin2 (Non-Linear Model)     :   0.0136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4342  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4088  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4548
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  5.99E+005 Pa (4.49E+003 mm Hg)
  Log Koa (Koawin est  ): 0.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-012 
       Octanol/air (Koa) model:  5.81E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-010 
       Mackay model           :  4.01E-010 
       Octanol/air (Koa) model:  4.65E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2034 E-12 cm3/molecule-sec
      Half-Life =     1.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.646 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070000 E-17 cm3/molecule-sec
      Half-Life =    16.371 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.91E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.4
      Log Koc:  2.189 

 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 = 0.954 (BCF = 9.002)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.46 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.09  hours
    Half-Life from Model Lake :      101.4  hours   (4.226 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.82  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               99.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       24.3            29           1000       
   Water     74.6            900          1000       
   Soil      0.731           1.8e+003     1000       
   Sediment  0.349           8.1e+003     0          
     Persistence Time: 105 hr




                    

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