ChemSpider 2D Image | 2,2,2-Trifluoroethyl dihydrogen phosphate | C2H4F3O4P

2,2,2-Trifluoroethyl dihydrogen phosphate

  • Molecular FormulaC2H4F3O4P
  • Average mass180.020 Da
  • Monoisotopic mass179.979935 Da
  • ChemSpider ID133133

More details:

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

2,2,2-Trifluorethyldihydrogenphosphat [German] [ACD/IUPAC Name]
2,2,2-Trifluoroethyl dihydrogen phosphate [ACD/IUPAC Name]
Dihydrogénophosphate de 2,2,2-trifluoroéthyle [French] [ACD/IUPAC Name]
Ethanol, 2,2,2-trifluoro-, dihydrogen phosphate [ACD/Index Name]
2,2,2-trifluoroethyl phosphate
2805-15-4 [RN]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 220.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.4±6.0 kJ/mol
Flash Point: 87.3±30.1 °C
Index of Refraction: 1.371
Molar Refractivity: 23.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -4.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 9.3±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 103.5±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) =  0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000424  (Modified Grain method)
    Subcooled liquid VP: 0.000497 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.767e+004
       log Kow used: 0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1669e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.19  (KowWin est)
  Log Kaw used:  -8.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1414
   Biowin2 (Non-Linear Model)     :   0.0054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2781
   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):  0.0663 Pa (0.000497 mm Hg)
  Log Koa (Koawin est  ): 9.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-005 
       Octanol/air (Koa) model:  0.000366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00163 
       Mackay model           :  0.00361 
       Octanol/air (Koa) model:  0.0285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6394 E-12 cm3/molecule-sec
      Half-Life =     6.524 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.290 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.54
      Log Koc:  1.163 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.093E+007  hours   (1.289E+006 days)
    Half-Life from Model Lake : 3.374E+008  hours   (1.406E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000352        157          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 986 hr

Click to predict properties on the Chemicalize site


Advertisement