ChemSpider 2D Image | Sulfotep | C8H20O5P2S2

Sulfotep

  • Molecular FormulaC8H20O5P2S2
  • Average mass322.319 Da
  • Monoisotopic mass322.022736 Da
  • ChemSpider ID18280

More details:



Featured data source



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

222-995-2 [EINECS]
3689-24-5 [RN]
BAY E 393
Bayer E 393
Bladafume [Trade name]
Bladafun [Trade name]
Dithio
Dithiodiphosphate de O,O,O,O-tétraéthyle [French] [ACD/IUPAC Name]
Dithiodiphosphoric acid, O,O,O,O-tetraethyl ester [ACD/Index Name]
dithione
More...

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

ENT 16273 [DBID]
45664_RIEDEL [DBID]
AI3-16273 [DBID]
ASP 47 [DBID]
BRN 1714019 [DBID]
Caswell No. 837 [DBID]
CCRIS 4725 [DBID]
ENT 16,273 [DBID]
EPA Pesticide Chemical Code 079501 [DBID]
HSDB 380 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Pale-yellow liquid with a garlic-like odor. [Note: A pesticide that may be absorbed on a solid carrier or mixed in a more flammable liquid.] NIOSH XN4375000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XN4375000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XN4375000
    • Symptoms:

      Irritation eyes, skin; eye pain, blurred vision, lacrimation (discharge of tears); rhinorrhea (discharge of thin mucus); headache; cyanosis; anorexia, nausea, vomiting, diarrhea; localized sweating, l assitude (weakness, exhaustion), twitching, paralysis, Cheyne-Stokes respiration, convulsions, low blood pressure, cardiac irregularities NIOSH XN4375000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH XN4375000
    • Incompatibility:

      Strong oxidizers, iron [Note: Corrosive to iron.] NIOSH XN4375000
    • 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 XN4375000
    • Exposure Limits:

      NIOSH REL : TWA 0.2 mg/m 3 [skin] OSHA PEL : TWA 0.2 mg/m 3 [skin] NIOSH XN4375000
  • Gas Chromatography
    • Retention Index (Kovats):

      1651 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 3689245; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1664 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 3689245; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1678.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 1 min at 100 0C; 100 - 150 0C at 30 deg/min; 2 min at 150 0C; 150 - 205 0C at 3 deg/min; 205 - 240 0C at 10 deg/min; 240 - 260 0C at 2 deg/min; 1 min at 260 0C; CAS no: 3689245; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Stan, H.-J., Application of Capillary Gas Chromatography with Mass Selective Detection to Pesticide Residue Analysis, J. Chromatogr., 467, 1989, 85-98.) NIST Spectra nist ri
      1666.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 3689245; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1659 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 3689245; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      1639.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 3689245; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri
      1649.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 3689245; 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
      1671.3 (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: 3689245; 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
      1686.8 (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: 3689245; 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
    • Retention Index (Linear):

      1671 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 3689245; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1675 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 3689245; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1704 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3689245; Active phase: HP-5MS; Data type: Linear RI; Authors: Hankemeier, Th.; Rozenbrand, J.; Abhadur, M.; Vreuls, J.J.; Brinkman, U.A.Th., Data Correlation in On-Line Solid-Phase Extraction - Gas Chromatography - Atomic Emission / Mass Spectrometric Detection of Unknown Microcontaminants, Chromatographia, 48(3/4), 1998, 273-283.) NIST Spectra nist ri
      1707 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3689245; Active phase: HP-5MS; Data type: Linear RI; Authors: Hankemeier, Th.; Rozenbrand, J.; Abhadur, M.; Vreuls, J.J.; Brinkman, U.A.Th., Data Correlation in On-Line Solid-Phase Extraction - Gas Chromatography - Atomic Emission / Mass Spectrometric Detection of Unknown Microcontaminants, Chromatographia, 48(3/4), 1998, 273-283.) 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: 318.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 146.5±23.2 °C
Index of Refraction: 1.505
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 417.25
ACD/KOC (pH 5.5): 2613.89
ACD/LogD (pH 7.4): 3.75
ACD/BCF (pH 7.4): 417.25
ACD/KOC (pH 7.4): 2613.89
Polar Surface Area: 130 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 256.4±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) =  3.98
    Log Kow (Exper. database match) =  3.99
       Exper. Ref:  Tomlin,C (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000139  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  137.5 @ 2 mm Hg deg C
    VP  (exp database):  1.05E-04 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.551
       log Kow used: 3.99 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.026 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.40E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (exp database)
  Log Kaw used:  -4.008  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2220
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7944  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3134  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0617
 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):  0.014 Pa (0.000105 mm Hg)
  Log Koa (Koawin est  ): 7.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000214 
       Octanol/air (Koa) model:  2.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00768 
       Mackay model           :  0.0169 
       Octanol/air (Koa) model:  0.00195 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 183.2571 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3864
      Log Koc:  3.587 

 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 = 2.372 (BCF = 235.7)
       log Kow used: 3.99 (expkow database)

 Volatilization from Water:
    Henry LC:  2.4E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      439.8  hours   (18.32 days)
    Half-Life from Model Lake :       4948  hours   (206.2 days)

 Removal In Wastewater Treatment:
    Total removal:              29.69  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.28  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.14            1.4          1000       
   Water     23.8            360          1000       
   Soil      73.1            720          1000       
   Sediment  2.96            3.24e+003    0          
     Persistence Time: 473 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form