Trimethyl phosphite C3H9O3P structure – Flashcards

Flashcard maker : Darren Farr
Molecular Formula C3H9O3P
Average mass 124.076 Da
Boiling Point 110.2±8.0 °C at 760 mmHg
Flash Point 27.8±0.0 °C
Molar Refractivity
Surface Tension
Molar Volume
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -78 °C Alfa Aesar
      110-112 °C Oxford University Chemical Safety Data (No longer updated) More details
      -78 °C Jean-Claude Bradley Open Melting Point Dataset 20234, 8645
      -78 °C Alfa Aesar 30132, 43988
      -78 °C LabNetwork LN00192882
    • Experimental Boiling Point:

      111-112 °C Alfa Aesar
      232 F (111.1111 °C)
      NIOSH TH1400000
      111-112 °C Alfa Aesar 30132, 43988
      111-112 °C Oakwood 080270
      111-112 °C LabNetwork LN00192882
    • Experimental Flash Point:

      82 F (27.7778 °C)
      NIOSH TH1400000
      27 °C Alfa Aesar
      27 °F (-2.7778 °C)
      Alfa Aesar 30132, 43988
      28 °C Oakwood 080270
      82 °C LabNetwork LN00192882
    • Experimental Freezing Point:

      -108 F (-77.7778 °C)
      NIOSH TH1400000
    • Experimental Gravity:

      20 g/mL Merck Millipore 1820
      20 g/l Merck Millipore 1820, 800553
      1.052 g/mL Alfa Aesar 30132, 43988
      1.052 g/mL Oakwood 080270
    • Experimental Refraction Index:

      1.408 Alfa Aesar 43988, 30132
    • Experimental Solubility:

      Reacts NIOSH TH1400000
  • 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      liquid with a very unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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ORL-RAT LD50 1600 mg kg-1, IPR-RAT LD50 4180 mg kg-1, SKN-RBT LD50 2600 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details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

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
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
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