ChemSpider 2D Image | Diisopropyl methylphosphonate | C7H17O3P

Diisopropyl methylphosphonate

  • Molecular FormulaC7H17O3P
  • Average mass180.182 Da
  • Monoisotopic mass180.091537 Da
  • ChemSpider ID2964

More details:






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

1445-75-6 [RN]
215-896-0 [EINECS]
56V3OG5DC7
Diisopropyl methylphosphonate [ACD/IUPAC Name] [Wiki]
Diisopropyl-methylphosphonat [German] [ACD/IUPAC Name]
DIMP
dipropan-2-yl methylphosphonate
Isopropyl methylphosphonate [ACD/IUPAC Name]
Méthylphosphonate de diisopropyle [French] [ACD/IUPAC Name]
O,O-Diisopropyl methylphosphonate
More...

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

BRN 1761635 [DBID]
HSDB 6864 [DBID]
ZINC02039561 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar A12904
      26-36/37 Alfa Aesar A12904
      26-37 Alfa Aesar A17105
      36/38 Alfa Aesar A17105
      H302-H315-H319-H335 Alfa Aesar A12904
      IRRITANT Matrix Scientific 100690
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12904
      R22,R36/37/38 SynQuest 6177-1-40
      S23,S24/25,S26,S36/37/39,S45 SynQuest 6177-1-40
      Warning Alfa Aesar A12904
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17105
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12904
    • Chemical Class:

      An organic phosphonate that is the diisopropyl ester of methylphosphonic acid. ChEBI CHEBI:77325
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1059 (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: 1445756; 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
      1058 (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: 1445756; 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
      1067 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 1445756; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Kuznetsova, T.A.; Radilov, A.S.; Pshenichnaya, G.V., Investigation of Products of Transformation of Phosphororganic Toxic Substances with Gas Chromatography - Mass Spectrometry, Rus. Khim. Zh. (Rus.), 56(6), 2002, 82-91, In original 82-91., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1445756; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Saveljeva, E.; Zenkevich, I.; Radilov, A., Identification of chemical neutralization and products of organophosphorus chemical warfare agents, 2003.) NIST Spectra nist ri
      1073 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 1445756; 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
      1074.1 (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: 1445756; 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
      1072.7 (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: 1445756; 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):

      1073 (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: 1445756; 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: 1.0±0.1 g/cm3
Boiling Point: 214.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 97.7±39.1 °C
Index of Refraction: 1.407
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.54
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.54
Polar Surface Area: 45 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 181.7±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) =  1.23
    Log Kow (Exper. database match) =  1.03
       Exper. Ref:  Krikorian,SE et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.221  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  121.05 @ 10 mm Hg deg C
    VP  (exp database):  2.77E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7250
       log Kow used: 1.03 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1500 mg/L (25 deg C)
        Exper. Ref:  ROSENBLATT,DH ET AL (1975); avg

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2441e+005 mg/L
    Wat Sol (Exper. database match) =  1500.00
       Exper. Ref:  ROSENBLATT,DH ET AL (1975); avg

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 4.38E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (exp database)
  Log Kaw used:  -2.747  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6618
   Biowin2 (Non-Linear Model)     :   0.6107
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8010  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0768
   Biowin6 (MITI Non-Linear Model):   0.0585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1065
 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):  36.9 Pa (0.277 mm Hg)
  Log Koa (Koawin est  ): 3.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-008 
       Octanol/air (Koa) model:  1.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-006 
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  1.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3451 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.598 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-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 = 0.093 (BCF = 1.239)
       log Kow used: 1.03 (expkow database)

 Volatilization from Water:
    Henry LC:  4.38E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      19.31  hours
    Half-Life from Model Lake :      323.2  hours   (13.47 days)

 Removal In Wastewater Treatment:
    Total removal:               4.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                2.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.717           3.19         1000       
   Water     45.1            360          1000       
   Soil      54              720          1000       
   Sediment  0.091           3.24e+003    0          
     Persistence Time: 288 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form