ChemSpider 2D Image | Ge | C5H12FO2P

Ge

  • Molecular FormulaC5H12FO2P
  • Average mass154.120 Da
  • Monoisotopic mass154.055893 Da
  • ChemSpider ID59009

More details:

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

1189-87-3 [RN]
Éthylphosphonofluoridate d'isopropyle [French] [ACD/IUPAC Name]
Ge
Isopropyl ethylphosphonofluoridate [ACD/IUPAC Name]
Isopropyl-ethylphosphonofluoridat [German] [ACD/IUPAC Name]
Phosphonofluoridic acid, P-ethyl-, 1-methylethyl ester [ACD/Index Name]
propan-2-yl ethylphosphonofluoridate
4-04-00-03528 [Beilstein]
Ethylphoshonic acid, fluoroanhydride-, isopropyl ester
Ethylphosphonofluoridic acid isopropyl ester
More...

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

BRN 1754192 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      907 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1189873; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri
      906.9 (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: 1189873; 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):

      907 (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: 1189873; 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, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 170.2±9.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 56.7±18.7 °C
Index of Refraction: 1.378
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.08
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.19
ACD/KOC (pH 5.5): 61.06
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 61.06
Polar Surface Area: 36 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 147.4±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.731e+004
       log Kow used: 0.73 (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 :   1.22E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -3.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6742
   Biowin2 (Non-Linear Model)     :   0.6943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8586  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2710
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4575
 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):  280 Pa (2.1 mm Hg)
  Log Koa (Koawin est  ): 4.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-008 
       Octanol/air (Koa) model:  2.64E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.87E-007 
       Mackay model           :  8.57E-007 
       Octanol/air (Koa) model:  2.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2058 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.97
      Log Koc:  1.040 

 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: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      60.84  hours   (2.535 days)
    Half-Life from Model Lake :      767.9  hours   (31.99 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.01            6.23         1000       
   Water     46.2            360          1000       
   Soil      52.7            720          1000       
   Sediment  0.0888          3.24e+003    0          
     Persistence Time: 325 hr

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