ChemSpider 2D Image | 1-Chloro-1,1,2,2-tetrafluoropropane | C3H3ClF4

1-Chloro-1,1,2,2-tetrafluoropropane

  • Molecular FormulaC3H3ClF4
  • Average mass150.503 Da
  • Monoisotopic mass149.985947 Da
  • ChemSpider ID61220

More details:






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

1-Chlor-1,1,2,2-tetrafluorpropan [German] [ACD/IUPAC Name]
1-Chloro-1,1,2,2-tetrafluoropropane [ACD/IUPAC Name]
1-Chloro-1,1,2,2-tétrafluoropropane [French] [ACD/IUPAC Name]
Propane, 1-chloro-1,1,2,2-tetrafluoro- [ACD/Index Name]
1-Chloro-1,1,2,2-tetrafluropropane
421-75-0 [RN]
MFCD16606070 [MDL number]
R 244cc

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

Density: 1.4±0.1 g/cm3
Boiling Point: 18.0±8.0 °C at 760 mmHg
Vapour Pressure: 973.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.4±3.0 kJ/mol
Flash Point: -39.5±11.9 °C
Index of Refraction: 1.309
Molar Refractivity: 21.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.47
ACD/KOC (pH 5.5): 420.23
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.47
ACD/KOC (pH 7.4): 420.23
Polar Surface Area: 0 Å2
Polarizability: 8.5±0.5 10-24cm3
Surface Tension: 14.7±3.0 dyne/cm
Molar Volume: 111.3±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -8.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -115.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.46E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  36.13
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  121.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  1.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.554
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1966
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2692  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2231  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4706
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0734
 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):  3.19E+005 Pa (2.39E+003 mm Hg)
  Log Koa (Koawin est  ): 1.554
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-012 
       Octanol/air (Koa) model:  8.79E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-010 
       Mackay model           :  7.53E-010 
       Octanol/air (Koa) model:  7.03E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0024 E-12 cm3/molecule-sec
      Half-Life =  4369.276 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  224.7
      Log Koc:  2.352 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.157E-013  L/mol-sec
  Kb Half-Life at pH 8: 1.898E+011  years  
  Kb Half-Life at pH 7: 1.898E+012  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.624 (BCF = 42.11)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.716 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.253  hours
    Half-Life from Model Lake :      116.5  hours   (4.856 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.65  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     2.63  percent
    Total to Air:               96.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.3            1.05e+005    1000       
   Water     46.5            900          1000       
   Soil      1.12            1.8e+003     1000       
   Sediment  1.11            8.1e+003     0          
     Persistence Time: 168 hr




                    

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