ChemSpider 2D Image | O,O-Diethyl-O-(5-phenyl-1,2-oxazol-3-yl)thiophosphat | C13H16NO4PS

O,O-Diethyl-O-(5-phenyl-1,2-oxazol-3-yl)thiophosphat

  • Molecular FormulaC13H16NO4PS
  • Average mass313.309 Da
  • Monoisotopic mass313.053772 Da
  • ChemSpider ID27255

More details:






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

18854-01-8 [RN]
O,O-Diethyl O-(5-phenyl-1,2-oxazol-3-yl) phosphorothioate [ACD/IUPAC Name]
O,O-Diethyl-O-(5-phenyl-1,2-oxazol-3-yl)phosphorothioat [German] [ACD/IUPAC Name]
O,O-Diethyl-O-(5-phenyl-1,2-oxazol-3-yl)thiophosphat
Phosphorothioate de O,O-diéthyle et de O-(5-phényl-1,2-oxazol-3-yle) [French] [ACD/IUPAC Name]
Phosphorothioic acid, O,O-diethyl O-(5-phenyl-3-isoxazolyl) ester [ACD/Index Name]
Thiophosphate de O,O-diéthyle et de O-(5-phényl-1,2-oxazol-3-yle)
5-phosphane
242-624-8 [EINECS]
diethoxy-(5-phenylisoxazol-3-yl)oxy-thioxo-&λ
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E 48 [DBID]
SI 6711 [DBID]
BRN 1222135 [DBID]
C14580 [DBID]
E-48 [DBID]
HSDB 6692 [DBID]
SI-6711 [DBID]
ZINC02017167 [DBID]
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2168 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Start T: 210 C; CAS no: 18854018; Active phase: SE-30; Carrier gas: N2; Substrate: AW-DMCS; Data type: Kovats RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      2222 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min)=>20C/min=>150C=>10C/min=>280C(4min); CAS no: 18854018; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tanabe, A.; Mitobe, H.; Kawata, K.; Sakai, M.; Yasuhara, A., New monitoring system for ninety pesticides and related compounds in river water by solid-phase extraction with determination by gas chromatography/mass spectrometry, J. AOAC Int., 83(1), 2000, 61-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2178.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; CAS no: 18854018; Active phase: OV-101; Carrier gas: N2; Substrate: GAs Chrom Q (80-100 mesh); Data type: Normal alkane RI; Authors: Omura, M.; Hashimoto, K.; Ohta, K.; Iio, T.; Ueda, S.; Ando, K.; Fujiu, Y.; Hiraide, H., Effective application of the relative retention time diagram for gas chromatographic analysis of pesticides, J. Agric. Food Chem., 39(12), 1991, 2200-2205.) NIST Spectra nist ri
      2145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18854018; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      2155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 18854018; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
      2160 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 18854018; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
    • Retention Index (Linear):

      2133 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 18854018; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri
      2155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Packed; Heat rate: 2 K/min; Start T: 80 C; End T: 220 C; CAS no: 18854018; Active phase: OV-1; Carrier gas: N2; Substrate: AW-DMCS; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 419.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 207.6±29.3 °C
Index of Refraction: 1.551
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.23
ACD/KOC (pH 5.5): 2702.85
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.23
ACD/KOC (pH 7.4): 2702.85
Polar Surface Area: 96 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 249.0±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) =  3.90
    Log Kow (Exper. database match) =  3.73
       Exper. Ref:  Saito,H et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.58E-006  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  160 @ 0.15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.694
       log Kow used: 3.73 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.9 mg/L (25 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7431 mg/L
    Wat Sol (Exper. database match) =  1.90
       Exper. Ref:  SHIU,WY ET AL. (1990)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)
       Nearest analog analysis: pesticides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.284E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (exp database)
  Log Kaw used:  -5.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0404
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6825  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8659  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9015
 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):  0.00114 Pa (8.58E-006 mm Hg)
  Log Koa (Koawin est  ): 9.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00262 
       Octanol/air (Koa) model:  0.000531 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0865 
       Mackay model           :  0.173 
       Octanol/air (Koa) model:  0.0407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.3182 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.159E+004
      Log Koc:  4.500 

 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 = 2.172 (BCF = 148.6)
       log Kow used: 3.73 (expkow database)

 Volatilization from Water:
    Henry LC:  6.07E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.707E+004  hours   (711.5 days)
    Half-Life from Model Lake : 1.864E+005  hours   (7768 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.0746          2.06         1000       
   Water     16.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

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