ChemSpider 2D Image | 2-Ethoxy-1,1,1-trifluoroethane | C4H7F3O

2-Ethoxy-1,1,1-trifluoroethane

  • Molecular FormulaC4H7F3O
  • Average mass128.093 Da
  • Monoisotopic mass128.044907 Da
  • ChemSpider ID9609

More details:

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

2-Ethoxy-1,1,1-trifluorethan [German] [ACD/IUPAC Name]
2-Ethoxy-1,1,1-trifluoroethane [ACD/IUPAC Name]
2-Éthoxy-1,1,1-trifluoroéthane [French] [ACD/IUPAC Name]
461-24-5 [RN]
Ethane, 2-ethoxy-1,1,1-trifluoro- [ACD/Index Name]
Ethyl 2,2,2-trifluoroethyl ether
2,2,2-trifluoroethyl ethyl ether
2,2,2-TRIFLUOROETHYLETHYL ETHER
3-01-00-01342 [Beilstein]
493-71-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1736067 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 41.7±35.0 °C at 760 mmHg
Vapour Pressure: 414.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.4±3.0 kJ/mol
Flash Point: -16.2±21.8 °C
Index of Refraction: 1.313
Molar Refractivity: 22.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 150.99
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 150.99
Polar Surface Area: 9 Å2
Polarizability: 9.0±0.5 10-24cm3
Surface Tension: 16.0±3.0 dyne/cm
Molar Volume: 117.3±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  28.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -104.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  672  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5248
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5133.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-002  atm-m3/mole
   Group Method:   2.18E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.158E-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:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.769
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1812
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3945  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3788  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4839
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5512
 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):  8.96E+004 Pa (672 mm Hg)
  Log Koa (Koawin est  ): 1.769
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-011 
       Octanol/air (Koa) model:  1.44E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-009 
       Mackay model           :  2.68E-009 
       Octanol/air (Koa) model:  1.15E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5810 E-12 cm3/molecule-sec
      Half-Life =     6.765 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.89
      Log Koc:  1.253 

 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 = 0.428 (BCF = 2.679)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.00218 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.459  hours
    Half-Life from Model Lake :      110.8  hours   (4.617 days)

 Removal In Wastewater Treatment:
    Total removal:              47.54  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.14  percent
    Total to Air:               46.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       35.4            162          1000       
   Water     51.6            900          1000       
   Soil      12.8            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 166 hr

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