Sarin C4H10FO2P structure

C4H10FO2P structure
Molecular Formula C4H10FO2P
Average mass 140.093 Da
Density 1.1±0.1 g/cm3
Boiling Point 147.0±9.0 °C at 760 mmHg
Flash Point 42.7±18.7 °C
Molar Refractivity 29.3±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 24.1±3.0 dyne/cm
Molar Volume 130.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      820 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 107448; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107448; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri
      789 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 107448; Active phase: DB-1; 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
      817 (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: 107448; 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
      824 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 107448; Active phase: SE-54; 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
      820.2 (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: 250 C; End time: 10 min; Start time: 2 min; CAS no: 107448; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soderstrom, M.T.; Ketola, R.A.; Kostiainen, O., Identification of some nerve agent homologues and dialkyl methylphosphonates by gas chromatography/Fourier transform infrared spectrometry. Part II. Spectral search with the help of retention indices, Fresenius J. Anal. Chem., 352, 1995, 550-556.) NIST Spectra nist ri
      1297 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 107448; Active phase: DB-Wax; 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):

      792 (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: 107448; 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
      789 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 2 min; CAS no: 107448; Active phase: DB-1; Carrier gas: He; Data type: Linear RI; Authors: Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 538, 1991, 249-257.) NIST Spectra nist ri
      791.8 (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: 107448; 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
      820 (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: 107448; 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
      818.37 (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; Start time: 1 min; CAS no: 107448; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kaipainen, A.; Kostiainen, O.; Riekkola, M.-L., Identification of chemical warfare agents in air samples using capillary column gas chromatography with three simultaneous detectors, J. Microcolumn Sep., 4, 1992, 245-251.) NIST Spectra nist ri
      819.25 (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; Start time: 1 min; CAS no: 107448; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kaipainen, A.; Kostiainen, O.; Riekkola, M.-L., Identification of chemical warfare agents in air samples using capillary column gas chromatography with three simultaneous detectors, J. Microcolumn Sep., 4, 1992, 245-251.) NIST Spectra nist ri
      817 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 2 min; CAS no: 107448; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 538, 1991, 249-257.) NIST Spectra nist ri
      823.8 (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: 107448; 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.) NIST Spectra nist ri
      1278.4 (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: 107448; 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

Density: 1.1±0.1 g/cm3
Boiling Point: 147.0±9.0 °C at 760 mmHg
Vapour Pressure: 5.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.8±3.0 kJ/mol
Flash Point: 42.7±18.7 °C
Index of Refraction: 1.366
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.55
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 41.29
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 41.29
Polar Surface Area: 36 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 24.1±3.0 dyne/cm
Molar Volume: 130.9±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) = 0.24
 Log Kow (Exper. database match) = 0.30
 Exper. Ref: Munro,NB et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 139.75 (Adapted Stein & Brown method)
 Melting Pt (deg C): -64.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.61 (Mean VP of Antoine & Grain methods)
 MP (exp database): -57 deg C
 BP (exp database): 147 deg C
 VP (exp database): 2.86E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.638e+004
 log Kow used: 0.30 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
 Exper. Ref: BRITTON,KB (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L
 Wat Sol (Exper. database match) = 1000000.00
 Exper. Ref: BRITTON,KB (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Esters
 Esters (phosphate)
 Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.17E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.832E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.30 (exp database)
 Log Kaw used: -3.426 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.726
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6809
 Biowin2 (Non-Linear Model) : 0.7348
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8896 (weeks )
 Biowin4 (Primary Survey Model) : 3.6456 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2633
 Biowin6 (MITI Non-Linear Model): 0.0039
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4315
 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): 381 Pa (2.86 mm Hg)
 Log Koa (Koawin est ): 3.726
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.87E-009 
 Octanol/air (Koa) model: 1.31E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.84E-007 
 Mackay model : 6.29E-007 
 Octanol/air (Koa) model: 1.04E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.2406 E-12 cm3/molecule-sec
 Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.190 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.57E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 5.523
 Log Koc: 0.742 

 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: 0.30 (expkow database)

 Volatilization from Water:
 Henry LC: 9.17E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 76.78 hours (3.199 days)
 Half-Life from Model Lake : 936.9 hours (39.04 days)

 Removal In Wastewater Treatment:
 Total removal: 2.36 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.75 percent
 Total to Air: 0.51 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.02 6.38 1000 
 Water 47.6 360 1000 
 Soil 51.3 720 1000 
 Sediment 0.0888 3.24e+003 0 
 Persistence Time: 323 hr




 

Click to predict properties on the Chemicalize site