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


  • 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-Tetrafluoropropene [Wiki]
754-12-1 [RN]
HFC 1234yf

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

MFCD01320735 [DBID]
QA-7533 [DBID]

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

    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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