ChemSpider 2D Image | Temefos | C16H20O6P2S3


  • Molecular FormulaC16H20O6P2S3
  • Average mass466.469 Da
  • Monoisotopic mass465.989716 Da
  • ChemSpider ID5199

More details:

Featured data source

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

222-191-1 [EINECS]
3383-96-8 [RN]
American Cyanamid AC 52160
American Cyanamid CL 52160
American Cyanamid E.I. 52160
Bis(phosphorothioate) de O,O,O',O'-tétraméthyle et de O,O'-(sulfanediyldi-4,1-phénylène) [French] [ACD/IUPAC Name]
Bis(thiophosphate) de O,O,O',O'-tétraméthyle et de O,O'-(sulfanediyldi-4,1-phénylène)

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

ENT 27165 [DBID]
AC 52160 [DBID]
AI3-27165 [DBID]
BRN 1896901 [DBID]
Caswell No. 845 [DBID]
CL 52160 [DBID]
DivK1c_006642 [DBID]
EI 52160 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White, crystalline solid or liquid (above 87F). [insecticide] [Note: Technical grade is a viscous, brown liquid.] NIOSH TF6890000
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TF6890000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TF6890000
    • Symptoms:

      Irritation eyes, blurred vision; dizziness; dyspnea (breathing difficulty); salivation; abdominal cramps, nausea, diarrhea, vomiting NIOSH TF6890000
    • Target Organs:

      Eyes, respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TF6890000
    • Incompatibility:

      None reported NIOSH TF6890000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TF6890000
    • Exposure Limits:

      NIOSH REL : TWA 10 mg/m 3 (total) TWA 5 mg/m 3 (resp) OSHA PEL ?: TWA 15 mg/m 3 (total) TWA 5 mg/m 3 (resp) NIOSH TF6890000
    • Compound Source:

      synthetic Microsource [00330062]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      3096.8 (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: 3383968; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 267.4±32.9 °C
Index of Refraction: 1.613
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.96
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13375.03
ACD/KOC (pH 5.5): 31274.45
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13375.03
ACD/KOC (pH 7.4): 31274.45
Polar Surface Area: 164 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 333.2±5.0 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) =  6.17
    Log Kow (Exper. database match) =  5.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-008  (Modified Grain method)
    MP  (exp database):  30 deg C
    Subcooled liquid VP: 8.76E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.009531
       log Kow used: 5.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.27 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038468 mg/L
    Wat Sol (Exper. database match) =  0.27
       Exper. Ref:  SHIU,WY ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.094E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.96  (exp database)
  Log Kaw used:  -7.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1534
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4758  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1054  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2988
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8084
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  2.79 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6187 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.555E+006
      Log Koc:  6.192 

 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 = 3.889 (BCF = 7748)
       log Kow used: 5.96 (expkow database)

 Volatilization from Water:
    Henry LC:  1.96E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.452E+005  hours   (2.688E+004 days)
    Half-Life from Model Lake : 7.038E+006  hours   (2.933E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              91.98  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.21  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       0.0162          1.89         1000       
   Water     3.79            900          1000       
   Soil      43.5            1.8e+003     1000       
   Sediment  52.7            8.1e+003     0          
     Persistence Time: 2.85e+003 hr


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