ChemSpider 2D Image | Dimethyl 4-morpholinylphosphonate | C6H14NO4P

Dimethyl 4-morpholinylphosphonate

  • Molecular FormulaC6H14NO4P
  • Average mass195.153 Da
  • Monoisotopic mass195.066040 Da
  • ChemSpider ID11206

More details:

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

4-Morpholinylphosphonate de diméthyle [French] [ACD/IUPAC Name]
597-25-1 [RN]
Dimethyl 4-morpholinylphosphonate [ACD/IUPAC Name]
dimethyl morpholinophosphoramidate
Dimethyl-4-morpholinylphosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, 4-morpholinyl-, dimethyl ester (9CI)
Phosphonic acid, P-4-morpholinyl-, dimethyl ester [ACD/Index Name]
[597-25-1] [RN]
4-27-00-00629 [Beilstein]
4-27-00-00629 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D1B75YF8F1 [DBID]
BRN 0141995 [DBID]
CCRIS 1352 [DBID]
hc 1717 [DBID]
HSDB 4195 [DBID]
NCI-C54740 [DBID]
UNII:D1B75YF8F1 [DBID]
UNII-D1B75YF8F1 [DBID]
  • Gas Chromatography

    • Retention Index (Linear):

      1296 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 597251; Active phase: OV-1; 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
      1296.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 597251; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      1353.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 597251; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54., 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: 597251; 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
      2145.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 597251; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 246.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 103.1±30.1 °C
Index of Refraction: 1.454
Molar Refractivity: 43.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -0.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.00
Polar Surface Area: 58 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 161.0±5.0 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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00454  (Modified Grain method)
    Subcooled liquid VP: 0.00928 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.52e+005
       log Kow used: -0.86 (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)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.626E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -8.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3073
   Biowin2 (Non-Linear Model)     :   0.0395
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2127
   Biowin6 (MITI Non-Linear Model):   0.0970
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0604
 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):  1.24 Pa (0.00928 mm Hg)
  Log Koa (Koawin est  ): 7.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  1.59E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.76E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  0.00127 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8950 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.190 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000141 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.41
      Log Koc:  1.970 

 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: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+007  hours   (6.529E+005 days)
    Half-Life from Model Lake : 1.709E+008  hours   (7.122E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00122         2.38         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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