ChemSpider 2D Image | Trimethyl phosphite | C3H9O3P

Trimethyl phosphite

  • Molecular FormulaC3H9O3P
  • Average mass124.076 Da
  • Monoisotopic mass124.028931 Da
  • ChemSpider ID8159

More details:






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

121-45-9 [RN]
204-471-5 [EINECS]
26Q0321ZDG
Phosphite de triméthyle [French] [ACD/IUPAC Name]
Phosphorous acid, trimethyl ester [ACD/Index Name]
Trimethyl phosphite [ACD/IUPAC Name] [Wiki]
Trimethylphosphit [German] [ACD/IUPAC Name]
[121-45-9]
133930-63-9 [RN]
EINECS 204-471-5
More...

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

240907_ALDRICH [DBID]
326321_ALDRICH [DBID]
431249_ALDRICH [DBID]
AI3-60394 [DBID]
HSDB 1007 [DBID]
NSC 6513 [DBID]
NSC6513 [DBID]
T79707_ALDRICH [DBID]
UN2329 [DBID]
ZINC01693569 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a distinctive, pungent odor. NIOSH TH1400000
      liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with strong oxidizing agents,strong bases. Moisture and air sensitive. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 4180 mg kg-1, SKN-RBT LD50 2600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-22-36/37/38-63 Alfa Aesar 30132, 43988
      23-26-36/37 Alfa Aesar 30132
      23-26-36/37-60 Alfa Aesar 30132, 43988
      3 Alfa Aesar 30132, 43988
      DANGER: FLAMMABLE, causes CNS effects, irritates skin & eyes Alfa Aesar 30132, 43988
      H226-H361-H302-H315-H319-H335 Alfa Aesar 30132, 43988
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 30132, 43988
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 30132, 43988
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TH1400000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH TH1400000
    • Symptoms:

      Irritation eyes, skin, upper respiratory system; dermatitis; in animals: teratogenic effects NIOSH TH1400000
    • Target Organs:

      Eyes, skin, respiratory system, reproductive system NIOSH TH1400000
    • Incompatibility:

      Magnesium perchlorate, water [Note: Reacts (hydrolyzes) with water.] NIOSH TH1400000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Quick drench NIOSH TH1400000
    • Exposure Limits:

      NIOSH REL : TWA 2 ppm (10 mg/m 3 ) OSHA PEL ?: none NIOSH TH1400000
  • Gas Chromatography
    • Retention Index (Kovats):

      674 (estimated with error: 89) NIST Spectra mainlib_229590, replib_160241, replib_69509
    • Retention Index (Normal Alkane):

      688 (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: 121459; 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
    • Retention Index (Linear):

      689 (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: 121459; 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:
Boiling Point: 110.2±8.0 °C at 760 mmHg
Vapour Pressure: 28.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 27.8±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.24
ACD/LogD (pH 7.4): -0.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.24
Polar Surface Area: 41 Å2
Polarizability:
Surface Tension:
Molar Volume:

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):  115.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  111.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.065e+005
       log Kow used: -0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1702.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.157E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.73  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.629
      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):  2.85E+003 Pa (21.4 mm Hg)
  Log Koa (Koawin est  ): 2.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-009 
       Octanol/air (Koa) model:  1.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.8E-008 
       Mackay model           :  8.41E-008 
       Octanol/air (Koa) model:  8.36E-009 

 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): 6.1E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  252.8
      Log Koc:  2.403 

 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:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      62.09  hours   (2.587 days)
    Half-Life from Model Lake :      770.7  hours   (32.11 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.65            30.7         1000       
   Water     47.5            360          1000       
   Soil      48.8            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 328 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form