ChemSpider 2D Image | Monochlorotrifluoropropane | C3H4ClF3

Monochlorotrifluoropropane

  • Molecular FormulaC3H4ClF3
  • Average mass132.512 Da
  • Monoisotopic mass131.995361 Da
  • ChemSpider ID14001111

More details:

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

1-Chlor-1,1,2-trifluorpropan [German] [ACD/IUPAC Name]
1-Chloro-1,1,2-trifluoropropane [ACD/IUPAC Name]
1-Chloro-1,1,2-trifluoropropane [French] [ACD/IUPAC Name]
Monochlorotrifluoropropane
Propane, 1-chloro-1,1,2-trifluoro- [ACD/Index Name]
26588-23-8 [RN]
Chlorotrifluoropropane

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

Density: 1.2±0.0 g/cm3
Boiling Point: 31.6±0.0 °C at 760 mmHg
Vapour Pressure: 600.4±0.0 mmHg at 25°C
Enthalpy of Vaporization: 26.6±0.0 kJ/mol
Flash Point: -13.5±0.0 °C
Index of Refraction: 1.322
Molar Refractivity: 21.2±0.0 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 9.26
ACD/KOC (pH 5.5): 171.21
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 9.26
ACD/KOC (pH 7.4): 171.21
Polar Surface Area: 0 Å2
Polarizability: 8.4±0.0 10-24cm3
Surface Tension: 15.6±0.0 dyne/cm
Molar Volume: 106.2±0.0 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  -0.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -122.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  142.1
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.325E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  1.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3891
   Biowin2 (Non-Linear Model)     :   0.0795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3885
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2418
 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):  2.44E+005 Pa (1.83E+003 mm Hg)
  Log Koa (Koawin est  ): 1.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-011 
       Octanol/air (Koa) model:  4.29E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-010 
       Mackay model           :  9.84E-010 
       Octanol/air (Koa) model:  3.43E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0342 E-12 cm3/molecule-sec
      Half-Life =   312.628 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-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]:
  Total Kb for pH > 8 at 25 deg C :  1.623E-005  L/mol-sec
  Kb Half-Life at pH 8:    1353.511  years  
  Kb Half-Life at pH 7: 1.354E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.156 (BCF = 14.33)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.36 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.177  hours
    Half-Life from Model Lake :      109.4  hours   (4.557 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.29  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.86  percent
    Total to Air:               98.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.6            7.5e+003     1000       
   Water     47.3            900          1000       
   Soil      0.796           1.8e+003     1000       
   Sediment  0.33            8.1e+003     0          
     Persistence Time: 165 hr

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