ChemSpider 2D Image | Sarin | C4H10FO2P

Sarin

  • Molecular FormulaC4H10FO2P
  • Average mass140.093 Da
  • Monoisotopic mass140.040237 Da
  • ChemSpider ID7583

More details:



Featured data source



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

107-44-8 [RN]
Isopropoxymethylphosphoryl fluoride
Isopropyl methanefluorophosphonate
Isopropyl methylphosphonofluoridate [ACD/IUPAC Name]
Isopropyl-methylphosphonofluoridat [German] [ACD/IUPAC Name]
Méthylphosphonofluoridate d'isopropyle [French] [ACD/IUPAC Name]
Phosphonofluoridic acid, P-methyl-, 1-methylethyl ester [ACD/Index Name]
propan-2-yl methylphosphonofluoridate
Sarin [Wiki]
(±)-Isopropyl methylphosphonofluoridate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1750114 [DBID]
C11764 [DBID]
CCRIS 3416 [DBID]
EA 1208 [DBID]
HSDB 6382 [DBID]
nchembio.86-comp4 [DBID]
T-144 [DBID]
T-2106 [DBID]
TL 1618 [DBID]
  • 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




                    

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