ChemSpider 2D Image | Ge | C3H8FO2P

Ge

  • Molecular FormulaC3H8FO2P
  • Average mass126.067 Da
  • Monoisotopic mass126.024597 Da
  • ChemSpider ID141072

More details:






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

Ethyl methylphosphonofluoridate [ACD/IUPAC Name]
Ethyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Ge
Méthylphosphonofluoridate d'éthyle [French] [ACD/IUPAC Name]
Phosphonofluoridic acid, methyl-, ethyl ester
Phosphonofluoridic acid, P-methyl-, ethyl ester [ACD/Index Name]
673-97-2 [RN]
78037-84-0 [RN]
ETHOXY(METHYL)PHOSPHINOYL FLUORIDE
Ethyl methyl phosphonofluoridate
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      754.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 673972; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soderstrom, M.T.; Ketola, R.A.; Kostiainen, O., Identification of some nerve agent homologues and dialkyl methylphosphonates by gas chromatography/Fourier transform infrared spectrometry. Part II. Spectral search with the help of retention indices, Fresenius J. Anal. Chem., 352, 1995, 550-556.) NIST Spectra nist ri
    • Retention Index (Linear):

      755 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 673972; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) 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: 130.7±9.0 °C at 760 mmHg
Vapour Pressure: 11.7±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 32.9±18.7 °C
Index of Refraction: 1.353
Molar Refractivity: 24.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.15
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.15
Polar Surface Area: 36 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 114.0±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) =  -0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  130.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -65.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.68  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.353e+005
       log Kow used: -0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 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 :   6.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.18  (KowWin est)
  Log Kaw used:  -3.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.370
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6875
   Biowin2 (Non-Linear Model)     :   0.7718
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9206  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4047
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  1.19E+003 Pa (8.95 mm Hg)
  Log Koa (Koawin est  ): 3.370
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E-009 
       Octanol/air (Koa) model:  5.75E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.08E-008 
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  4.6E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4503 E-12 cm3/molecule-sec
      Half-Life =     0.550 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.572
      Log Koc:  0.553 

 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: -0.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      96.42  hours   (4.017 days)
    Half-Life from Model Lake :       1146  hours   (47.75 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.85            13.2         1000       
   Water     47.8            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.088           3.24e+003    0          
     Persistence Time: 329 hr




                    

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