ChemSpider 2D Image | Malaoxon | C10H19O7PS

Malaoxon

  • Molecular FormulaC10H19O7PS
  • Average mass314.292 Da
  • Monoisotopic mass314.058899 Da
  • ChemSpider ID14674

More details:






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

1634-78-2 [RN]
2-[(Diméthoxyphosphoryl)sulfanyl]succinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, [(dimethoxyphosphinyl)thio]-, diethyl ester
Butanedioic acid, 2-[(dimethoxyphosphinyl)thio]-, diethyl ester [ACD/Index Name]
diethyl 2-[(dimethoxyphosphoryl)sulfanyl]butanedioate
Diethyl 2-[(dimethoxyphosphoryl)sulfanyl]succinate [ACD/IUPAC Name]
diethyl 2-[(dimethoxyphosphoryl)thio]succinate
Diethyl-2-[(dimethoxyphosphoryl)sulfanyl]butandioat
Diethyl-2-[(dimethoxyphosphoryl)sulfanyl]succinat [German] [ACD/IUPAC Name]
Malaoxon [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25634 [DBID]
C07498 [DBID]
CCRIS 367 [DBID]
HSDB 4047 [DBID]
NCGC00091894-01 [DBID]
NCI-C08628 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1852.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 1634782; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1856.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 1634782; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri
      1886.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 70C(2min) =>25C/min =>150C=>3C/min => 200C=> 8C/min =>280C(10min); CAS no: 1634782; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wong, J.W.; Webster, M.G.; Bezabeh, D.Z.; Hengel, M.J.; Ngim, K.K.; Krynitsky, A.J.; Ebeler, S.E., Multiresidue determination of pesticides in malt beverages by capillary gas chromatography with mass spectrometry and selected ion monitoring, J. Agric. Food Chem., 52, 2004, 6361-6372.) NIST Spectra nist ri
      1882.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 1634782; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri
      1883.1 (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: 1634782; 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
      1877.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 29 m; Column type: Capillary; Description: 80 C (1 min) ^ 6 C/min -> 200 C (3 min) ^ 6 C/min -> 260 C (8 min); CAS no: 1634782; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Papadopoulou-Mourkidou, E.; Patsias, J.; Kotopoulou, A., Determination of pesticides in soils by gas chromatography-ion trap mass spectrometry, J. AOAC Int., 80(2), 1997, 447-454.) NIST Spectra nist ri
      1866.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80(1)-6^ ->200(3)-6^ -> 260(10); CAS no: 1634782; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Patsias, J.; Papadopoulou-Mourkidou, E., Rapid method for the analysis of a variety of chemical classes of pesticides in surface and ground waters by off-line solid phase extraction and gas chromatography-ion trap mass spectrometry, J. Chromatogr. A, 740, 1996, 83-98.) 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: 376.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 181.2±30.7 °C
Index of Refraction: 1.470
Molar Refractivity: 70.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.07
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.71
ACD/KOC (pH 5.5): 190.05
ACD/LogD (pH 7.4): 1.66
ACD/BCF (pH 7.4): 10.71
ACD/KOC (pH 7.4): 190.05
Polar Surface Area: 123 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 251.8±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000102  (Modified Grain method)
    MP  (exp database):  < 20 deg C
    BP  (exp database):  114 @ 0.0975 mm Hg deg C
    VP  (exp database):  9.80E-06 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3622
       log Kow used: 0.52 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7500 mg/L (22 deg C)
        Exper. Ref:  NIH NTP Reports web-site

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0156e+005 mg/L
    Wat Sol (Exper. database match) =  7500.00
       Exper. Ref:  NIH NTP Reports web-site

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-012  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 5.40E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.165E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -7.656  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2602
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9388  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3176  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7185
   Biowin6 (MITI Non-Linear Model):   0.6774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3006
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00131 Pa (9.8E-006 mm Hg)
  Log Koa (Koawin est  ): 8.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0023 
       Octanol/air (Koa) model:  3.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0766 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.4198 E-12 cm3/molecule-sec
      Half-Life =     0.438 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.256 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4650
      Log Koc:  3.667 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.056E-002  L/mol-sec
  Kb Half-Life at pH 8:     132.459  days   
  Kb Half-Life at pH 7:       3.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.922E+006  hours   (8.009E+004 days)
    Half-Life from Model Lake : 2.097E+007  hours   (8.737E+005 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       0.0125          10.5         1000       
   Water     37.4            360          1000       
   Soil      62.5            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 586 hr




                    

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