ChemSpider 2D Image | Trimethyl phosphate | C3H9O4P

Trimethyl phosphate

  • Molecular FormulaC3H9O4P
  • Average mass140.075 Da
  • Monoisotopic mass140.023849 Da
  • ChemSpider ID10101

More details:






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

208-144-8 [EINECS]
512-56-1 [RN]
Phosphate de triméthyle [French] [ACD/IUPAC Name]
Phosphoric acid, trimethyl ester [ACD/Index Name]
Trimethyl phosphate [ACD/IUPAC Name]
Trimethylphosphat [German] [ACD/IUPAC Name]
(CH3O)3PO
121-45-9 [RN]
212-379-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Z1E45TMW1Z [DBID]
132195_ALDRICH [DBID]
241024_ALDRICH [DBID]
92720_FLUKA [DBID]
AI3-05905 [DBID]
AIDS019796 [DBID]
AIDS-019796 [DBID]
CCRIS 610 [DBID]
HSDB 5090 [DBID]
NCI-C03781 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      906 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri
      902 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 5 min; CAS no: 512561; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Peters, R.J.D.; de Leer, E.W.B.; Versteegh, J.F.M., Identification of Halogenated Compounds Produced by Chlorination of Humic Acid in the Presence of Bromide, J. Chromatogr. A, 686, 1994, 253-261.) NIST Spectra nist ri
      894 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 75 C; End T: 280 C; Start time: 7 min; CAS no: 512561; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Spiteller, M.; Spiteller, G., Trennung und charakterisierung saurer harnbest and- teile, J. Chromatogr., 164, 1979, 253-317.) NIST Spectra nist ri
      921 (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: 512561; 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
      928 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      932 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      936 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri
      938 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 512561; Active phase: DB-5; Data type: Normal alkane RI; Authors: Soderstrom, M.; White, E.; Abis, L.; Sliwakowski, M., Summary report of the eight meeting of the validation group for the updating of the central OPCW analytical database, 28-29 November 2000, CS-2001-2242, Verification Division S/239/2001, 2001, 14.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 197.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 83.7±38.8 °C
Index of Refraction: 1.379
Molar Refractivity: 28.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.52
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.75
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.75
Polar Surface Area: 55 Å2
Polarizability: 11.1±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 121.3±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) =  -0.60
    Log Kow (Exper. database match) =  -0.65
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  174.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.415  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46 deg C
    BP  (exp database):  197.2 deg C
    VP  (exp database):  8.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.004e+005
       log Kow used: -0.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  500000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-007  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 7.20E-09  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.546E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.65  (exp database)
  Log Kaw used:  -6.531  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9948
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0433  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1110  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4514
   Biowin6 (MITI Non-Linear Model):   0.4184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1244
 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):  113 Pa (0.85 mm Hg)
  Log Koa (Koawin est  ): 5.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-008 
       Octanol/air (Koa) model:  1.87E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-007 
       Mackay model           :  2.12E-006 
       Octanol/air (Koa) model:  1.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3640 E-12 cm3/molecule-sec
      Half-Life =     1.279 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.346 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.644
      Log Koc:  0.883 

 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: -0.65 (expkow database)

 Volatilization from Water:
    Henry LC:  7.2E-009 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 9.624E+004  hours   (4010 days)
    Half-Life from Model Lake :  1.05E+006  hours   (4.375E+004 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       0.162           34.8         1000       
   Water     39.3            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 562 hr




                    

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