ChemSpider 2D Image | (1S)-1,2,2-Trifluoro-1-[(1R)-1,2,2-trifluoropropoxy]propane | C6H8F6O

(1S)-1,2,2-Trifluoro-1-[(1R)-1,2,2-trifluoropropoxy]propane

  • Molecular FormulaC6H8F6O
  • Average mass210.117 Da
  • Monoisotopic mass210.047928 Da
  • ChemSpider ID9118966

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S)-1,2,2-Trifluor-1-[(1R)-1,2,2-trifluorpropoxy]propan [German] [ACD/IUPAC Name]
(1S)-1,2,2-Trifluoro-1-[(1R)-1,2,2-trifluoropropoxy]propane [ACD/IUPAC Name]
(1S)-1,2,2-Trifluoro-1-[(1R)-1,2,2-trifluoropropoxy]propane [French] [ACD/IUPAC Name]
Propane, 1,1'-oxybis[1,2,2-trifluoro-, (1S,1'R)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 134.5±35.0 °C at 760 mmHg
Vapour Pressure: 9.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 41.0±21.8 °C
Index of Refraction: 1.312
Molar Refractivity: 32.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.35
ACD/KOC (pH 5.5): 300.77
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.35
ACD/KOC (pH 7.4): 300.77
Polar Surface Area: 9 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 15.5±3.0 dyne/cm
Molar Volume: 167.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  30.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  618  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  186
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  124.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.186E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  0.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0677
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3019  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2280  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2275
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5805
 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):  8.23E+004 Pa (617 mm Hg)
  Log Koa (Koawin est  ): 1.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-011 
       Octanol/air (Koa) model:  1.9E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-009 
       Mackay model           :  2.92E-009 
       Octanol/air (Koa) model:  1.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0062 E-12 cm3/molecule-sec
      Half-Life =  1722.661 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.9
      Log Koc:  2.309 

 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 = 1.391 (BCF = 24.61)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.166 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.484  hours
    Half-Life from Model Lake :      137.7  hours   (5.739 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.48  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     1.50  percent
    Total to Air:               96.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51              4.14e+004    1000       
   Water     46.4            900          1000       
   Soil      2               1.8e+003     1000       
   Sediment  0.581           8.1e+003     0          
     Persistence Time: 168 hr

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