ChemSpider 2D Image | Dimethyl methylphosphonate | C3H9O3P

Dimethyl methylphosphonate

  • Molecular FormulaC3H9O3P
  • Average mass124.076 Da
  • Monoisotopic mass124.028931 Da
  • ChemSpider ID12418

More details:



Featured data source



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

Dimethyl methylphosphonate [ACD/IUPAC Name]
Dimethyl-methylphosphonat [German] [ACD/IUPAC Name]
Methanephosphonic acid, dimethyl ester
Méthylphosphonate de diméthyle [French] [ACD/IUPAC Name]
Phosphonic acid, P-methyl-, dimethyl ester [ACD/Index Name]
191171-55-8 [RN]
212-052-3 [EINECS]
351011-43-3 [RN]
4-04-00-03499 [Beilstein]
756-79-6 [RN]
More...

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

64258_FLUKA [DBID]
AI3-08678 [DBID]
BRN 0878263 [DBID]
CCRIS 876 [DBID]
D169102_ALDRICH [DBID]
ghl.PDMitscherleg0.664 [DBID]
HSDB 2590 [DBID]
NCI-C54762 [DBID]
NCIOpen2_003730 [DBID]
NSC 62240 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Combustible. Incompatible with strong oxidizing agents, strong bases.May soften some rubbers or plastics. Hydrolyzes slowly in contact with water. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 >5000 mg kg -1, SKN-RBT LD50 > 2000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      46-36-52/53 Alfa Aesar A14268
      53-45-61 Alfa Aesar A14268
      CAUTION: May be harmful if swallowed Alfa Aesar A14268, 89999
      Danger Alfa Aesar A14268
      H340-H319-H412 Alfa Aesar A14268
      Harmful/Carcinogenic/Mutagenic/Teratogenic/Irritant SynQuest 59996
      Harmful/Carcinogenic/Mutagenic/Teratogenic/Irritant/Flammable SynQuest 59996, 8177-1-X2
      Harmful/Irritant/Mutagenic/Teratogenic SynQuest 8177-1-X2
      P280-P281-P273-P305+P351+P338-P405-P501a Alfa Aesar A14268
      R20/21/22,R36/37/38,R45,R46,R60 SynQuest 8177-1-X2
      S13,S20,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 8177-1-X2
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A14268
  • Gas Chromatography
    • Retention Index (Kovats):

      839 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 756796; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 756796; 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
      840 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 80 C; CAS no: 756796; 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
      1493 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 756796; 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
      1493.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 756796; 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
      1501 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 150 C; CAS no: 756796; 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
    • Retention Index (Normal Alkane):

      915 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 756796; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri
      868 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2 min) ^ 8 0C/min -> 125 0C ^ 15 0C/min -> 280 0C; CAS no: 756796; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsunoda, N., The sarin incidents in Japan and mass spectrometry, J. MAss Spectrom. Soc. Japan, 53(3), 2005, 157-163.) NIST Spectra nist ri
      876 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (2 min) ^ 8 0C/min -> 125 0C ^ 15 0C/min -> 280 0C; CAS no: 756796; Active phase: DB-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsunoda, N., The sarin incidents in Japan and mass spectrometry, J. MAss Spectrom. Soc. Japan, 53(3), 2005, 157-163.) NIST Spectra nist ri
      881 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 756796; 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
      860.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 60 C; End T: 280 C; Start time: 3 min; CAS no: 756796; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sokolowski, M.S.; Sliwakowski, M., High resolution gas chromatographic separation and low resolution mass spectra of homologous series of methylphosphonates, Chem. Anal. (Warsaw), 41, 1996, 763-770.) NIST Spectra nist ri
      880.9 (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: 756796; 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):

      881 (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: 756796; 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: 181.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.375
Molar Refractivity: 26.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.43
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.43
Polar Surface Area: 45 Å2
Polarizability: 10.4±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 114.9±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) =  -0.59
    Log Kow (Exper. database match) =  -0.61
       Exper. Ref:  Krikorian,SE et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  151.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.92  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  181 deg C
    VP  (exp database):  9.62E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.216e+005
       log Kow used: -0.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  BENNETT,SR ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  BENNETT,SR ET AL (1984)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.670E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (exp database)
  Log Kaw used:  -4.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6885
   Biowin2 (Non-Linear Model)     :   0.7767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9250  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3442
   Biowin6 (MITI Non-Linear Model):   0.2693
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 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):  128 Pa (0.962 mm Hg)
  Log Koa (Koawin est  ): 3.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-008 
       Octanol/air (Koa) model:  1.18E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.45E-007 
       Mackay model           :  1.87E-006 
       Octanol/air (Koa) model:  9.44E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.7120 E-12 cm3/molecule-sec
      Half-Life =     1.873 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.471 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.848
      Log Koc:  0.585 

 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: -0.61 (expkow database)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      522.9  hours   (21.79 days)
    Half-Life from Model Lake :       5798  hours   (241.6 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.6             45           1000       
   Water     46.1            360          1000       
   Soil      50.2            720          1000       
   Sediment  0.0846          3.24e+003    0          
     Persistence Time: 364 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form