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ChemSpider 2D Image | Isoflurophate | C6H14FO3P

Isoflurophate

  • Molecular FormulaC6H14FO3P
  • Average mass184.146 Da
  • Monoisotopic mass184.066452 Da
  • ChemSpider ID5723

More details:



Featured data source



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

12UHW9R67N
1723307
200-247-6 [EINECS]
55-91-4 [RN]
DFF
DFP
Difluorophate
Diflupyl [Trade name]
DIFP
Diisopropyl Fluoridophosphate
More...

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

T 1703 [DBID]
38399_FLUKA [DBID]
BRN 1723307 [DBID]
C00202 [DBID]
CHEBI:17941 [DBID]
D00043 [DBID]
D0879_SIGMA [DBID]
EA 1152 [DBID]
HSDB 2133 [DBID]
nchembio.70-comp11 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Stability:

      Stable. Moisture sensitive. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Acute toxin. Note the exceptionally low LD50 below. Neurotoxic agent. , ORL-RAT LD50 1.3 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      This material must not be used unless a full riskassessment has been prepared in advance. Safety glasses,gloves and high-quality containment are required. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      926 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 55914; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      927 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 55914; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      929 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 80 C; CAS no: 55914; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1341 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 90 C; CAS no: 55914; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1342 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 110 C; CAS no: 55914; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      1342.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 55914; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 183.0±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 64.5±18.7 °C
Index of Refraction: 1.388
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.10
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 94.18
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 4.02
ACD/KOC (pH 7.4): 94.18
Polar Surface Area: 45 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 170.6±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) =  1.13
    Log Kow (Exper. database match) =  1.17
       Exper. Ref:  CZERWINSKI,SE ET AL. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.834  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -82 deg C
    BP  (exp database):  183 deg C
    VP  (exp database):  5.79E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5265
       log Kow used: 1.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.54e+004 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3401e+005 mg/L
    Wat Sol (Exper. database match) =  15400.00
       Exper. Ref:  MERCK INDEX (1996)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (exp database)
  Log Kaw used:  -3.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6599
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7922  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0820
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  77.2 Pa (0.579 mm Hg)
  Log Koa (Koawin est  ): 5.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-008 
       Octanol/air (Koa) model:  2.76E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-006 
       Mackay model           :  3.11E-006 
       Octanol/air (Koa) model:  2.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.2091 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.28
      Log Koc:  1.495 

 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 = 0.201 (BCF = 1.588)
       log Kow used: 1.17 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      248.1  hours   (10.34 days)
    Half-Life from Model Lake :       2821  hours   (117.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.454           3.2          1000       
   Water     42.7            360          1000       
   Soil      56.8            720          1000       
   Sediment  0.089           3.24e+003    0          
     Persistence Time: 354 hr




                    

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