Tetraethyl pyrophosphate C8H20O7P2 structure

C8H20O7P2 structure
Molecular Formula C8H20O7P2
Average mass 290.188 Da
Density 1.2±0.1 g/cm3
Boiling Point 260.9±9.0 °C at 760 mmHg
Flash Point 125.6±39.1 °C
Molar Refractivity 61.6±0.3 cm3
Polarizability 24.4±0.5 10-24cm3
Surface Tension 36.8±3.0 dyne/cm
Molar Volume 240.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to amber liquid with a faint, fruity odor. [insecticide] [Note: A solid below 32F.] NIOSH UX6825000
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH UX6825000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH UX6825000
    • Symptoms:

      Eye pain, blurred vision, lacrimation (discharge of tears); rhinorrhea (discharge of thin mucus); headache, chest tightness, cyanosis; anorexia, nausea, vomiting, diarrhea; lassitude (weakness, exhaus
      tion), twitching, paralysis, Cheyne-Stokes respiration, convulsions; low blood pressure, cardiac irregularities; sweating NIOSH UX6825000
    • Target Organs:

      Eyes, respiratory system, central nervous system, cardiovascular system, gastrointestinal tract, blood cholinesterase NIOSH UX6825000
    • Incompatibility:

      Strong oxidizers, alkalis, water [Note: Hydrolyzes quickly in water to form pyrophosphoric acid.] NIOSH UX6825000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH UX6825000
    • Exposure Limits:

      NIOSH REL : TWA 0.05 mg/m 3 [skin] OSHA PEL : TWA 0.05 mg/m 3 [skin] NIOSH UX6825000
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1549.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 100C(1min) => 30C/min=> 150C(2min) => 3C/min=> 205C => 10C/min =>260C(29min); CAS no: 107493; Active phase: SE-54; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Pesticide residue analysis in foodstuffs applying capillary gas chromatography with mass spectrometric detection State-of-the-art use of modified DFG-multimethod S19 and automated data evaluation, J. Chromatogr. A, 892, 2000, 347-377.) NIST Spectra nist ri
      1579.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 125 C; End T: 250 C; End time: 10 min; Start time: 10 min; CAS no: 107493; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) 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: 260.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.8±3.0 kJ/mol
Flash Point: 125.6±39.1 °C
Index of Refraction: 1.425
Molar Refractivity: 61.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.51
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.51
Polar Surface Area: 100 Å2
Polarizability: 24.4±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 240.7±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) = 0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 356.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.62 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.55E-005 (Modified Grain method)
 BP (exp database): 138 @ 2.3 mm Hg deg C
 VP (exp database): 2.60E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00101 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5778
 log Kow used: 0.45 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)
 Exper. Ref: MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.24E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.685E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.45 (KowWin est)
 Log Kaw used: -8.038 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.488
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.2373
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8653 (weeks )
 Biowin4 (Primary Survey Model) : 4.3598 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3575
 Biowin6 (MITI Non-Linear Model): 0.1424
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.6758
 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): 0.135 Pa (0.00101 mm Hg)
 Log Koa (Koawin est ): 8.488
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.23E-005 
 Octanol/air (Koa) model: 7.55E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000804 
 Mackay model : 0.00178 
 Octanol/air (Koa) model: 0.006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 77.2571 E-12 cm3/molecule-sec
 Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.661 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1421
 Log Koc: 3.152 

 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: 0.45 (estimated)

 Volatilization from Water:
 Henry LC: 2.24E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.453E+006 hours (1.855E+005 days)
 Half-Life from Model Lake : 4.857E+007 hours (2.024E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 1.86 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.77 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 0.00518 3.32 1000 
 Water 37.7 360 1000 
 Soil 62.3 720 1000 
 Sediment 0.0707 3.24e+003 0 
 Persistence Time: 584 hr


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