ChemSpider 2D Image | 1,1,2,3-Tetrafluoro-1-propene | C3H2F4

1,1,2,3-Tetrafluoro-1-propene

  • Molecular FormulaC3H2F4
  • Average mass114.042 Da
  • Monoisotopic mass114.009262 Da
  • ChemSpider ID10030466

More details:

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

1,1,2,3-Tetrafluor-1-propen [German] [ACD/IUPAC Name]
1,1,2,3-Tetrafluoro-1-propene [ACD/IUPAC Name]
1,1,2,3-Tétrafluoro-1-propène [French] [ACD/IUPAC Name]
1-Propene, 1,1,2,3-tetrafluoro- [ACD/Index Name]
51053-29-3 [RN]
1,1,2,3-Tetrafluoroprop-1-ene
1-PROPENE, TETRAFLUORO-
MFCD28127020
tetrafluoropropene
115781-23-2 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 8.8±8.0 °C at 760 mmHg
Vapour Pressure: 1339.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.6±3.0 kJ/mol
Flash Point: -44.9±7.1 °C
Index of Refraction: 1.280
Molar Refractivity: 16.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 146.31
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 7.43
ACD/KOC (pH 7.4): 146.31
Polar Surface Area: 0 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 10.9±3.0 dyne/cm
Molar Volume: 93.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -3.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -147.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4128
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5180.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  1.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.092
      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)    :   0.4918
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  2.61E+005 Pa (1.96E+003 mm Hg)
  Log Koa (Koawin est  ): -0.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-011 
       Octanol/air (Koa) model:  1.99E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.15E-010 
       Mackay model           :  9.18E-010 
       Octanol/air (Koa) model:  1.59E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8620 E-12 cm3/molecule-sec
      Half-Life =    12.408 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.011200 E-17 cm3/molecule-sec
      Half-Life =   102.321 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.67E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 0.569 (BCF = 3.704)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.35 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.09  hours
    Half-Life from Model Lake :      101.4  hours   (4.227 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.81  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.35  percent
    Total to Air:               99.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.1            266          1000       
   Water     48.3            360          1000       
   Soil      0.562           720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 127 hr

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