ChemSpider 2D Image | 1,1,3,3-Tetrafluoropropene | C3H2F4

1,1,3,3-Tetrafluoropropene

  • Molecular FormulaC3H2F4
  • Average mass114.042 Da
  • Monoisotopic mass114.009262 Da
  • ChemSpider ID10323104

More details:

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

1,1,3,3-Tetrafluor-1-propen [German] [ACD/IUPAC Name]
1,1,3,3-Tetrafluoro-1-propene [ACD/IUPAC Name]
1,1,3,3-Tétrafluoro-1-propène [French] [ACD/IUPAC Name]
1,1,3,3-Tetrafluoroprop-1-ene
1,1,3,3-Tetrafluoropropene
1-Propene, 1,1,3,3-tetrafluoro- [ACD/Index Name]
4556-24-5 [RN]
1,1,3,3-Tetrafluoropropene|1,1,3,3-Tetrafluoroprop-1-ene
MFCD08457545 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: -14.1±8.0 °C at 760 mmHg
Vapour Pressure: 2901.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 22.7±3.0 kJ/mol
Flash Point: -73.2±7.1 °C
Index of Refraction: 1.281
Molar Refractivity: 16.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.50
ACD/KOC (pH 5.5): 147.18
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.50
ACD/KOC (pH 7.4): 147.18
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 10.9±3.0 dyne/cm
Molar Volume: 93.6±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -12.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -151.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5966
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4175.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.911E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  1.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.8005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9472  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6832  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5967
 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):  3.44E+005 Pa (2.58E+003 mm Hg)
  Log Koa (Koawin est  ): -0.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-012 
       Octanol/air (Koa) model:  1.24E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-010 
       Mackay model           :  6.98E-010 
       Octanol/air (Koa) model:  9.89E-012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9297 E-12 cm3/molecule-sec
      Half-Life =     3.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    43.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec
      Half-Life =     6.297 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.06E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 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 = 0.425 (BCF = 2.658)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.4 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:     0.32  percent
    Total to Air:               99.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.9            55.5         1000       
   Water     62.2            360          1000       
   Soil      0.712           720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 98.7 hr

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