ChemSpider 2D Image | Dimethoate | C5H12NO3PS2

Dimethoate

  • Molecular FormulaC5H12NO3PS2
  • Average mass229.257 Da
  • Monoisotopic mass228.999619 Da
  • ChemSpider ID2973

More details:



Featured data source



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

1OPS&O1&S1VM1 [WLN]
200-480-3 [EINECS]
60-51-5 [RN]
Dimethoaat [Dutch]
Dimethoat [German]
Dimethoate [Wiki]
Dithiophosphate de S-[2-(méthylamino)-2-oxoéthyle] et de O,O-diméthyle
O,O-Dimethyl methylcarbamoylmethyl phosphorodithioate
O,O-Dimethyl phosphorodithioate S-ester with 2-mercapto-N-methylacetamide (8CI)
O,O-Dimethyl S-((methylcarbamoyl)methyl)phosphorodithioate
More...

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

AC 12880 [DBID]
EI 12880 [DBID]
ENT 24650 [DBID]
L 395 [DBID]
36997_RIEDEL [DBID]
442567_SUPELCO [DBID]
45449_RIEDEL [DBID]
48371_SUPELCO [DBID]
AC-12880 [DBID]
AC-18682 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Decomposes in the environment. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      SCN-RAT LD50 >800 mg kg-1, ORL-HMN LD50 30 mg kg-1, ORL-RAT LD50 60 mg kg-1, ORL-BWD LD50 6.6 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • Drug Status:

      agricultural use Microsource [00330020]
    • Compound Source:

      synthetic Microsource [00330020]
  • Gas Chromatography
    • Retention Index (Kovats):

      1707 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 56833739; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
      1739 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 56833739; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) 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: 310.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 63.9±6.0 kJ/mol
Flash Point: 141.4±30.7 °C
Index of Refraction: 1.548
Molar Refractivity: 53.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.01
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.07
Polar Surface Area: 118 Å2
Polarizability: 21.3±0.5 10-24cm3
Surface Tension: 45.6±7.0 dyne/cm
Molar Volume: 169.0±7.0 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) =  0.28
    Log Kow (Exper. database match) =  0.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-005  (Modified Grain method)
    MP  (exp database):  52 deg C
    BP  (exp database):  107 @ 0.05 mm Hg deg C
    VP  (exp database):  8.25E-06 mm Hg at 25 deg C
    Subcooled liquid VP: 1.53E-005 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6626
       log Kow used: 0.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.5e+004 mg/L (21 deg C)
        Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3731e+005 mg/L
    Wat Sol (Exper. database match) =  25000.00
       Exper. Ref:  MARTIN,H & WORTHING,CR (1977)

 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 :   2.11E-011  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.05E-10  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.876E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (exp database)
  Log Kaw used:  -8.367  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1625
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7921  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1878  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3621
   Biowin6 (MITI Non-Linear Model):   0.1696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5825
 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):  0.00204 Pa (1.53E-005 mm Hg)
  Log Koa (Koawin est  ): 9.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00147 
       Octanol/air (Koa) model:  0.000344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0504 
       Mackay model           :  0.105 
       Octanol/air (Koa) model:  0.0268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.9939 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0779 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.52
      Log Koc:  1.389 

 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: 0.78 (expkow database)

 Volatilization from Water:
    Henry LC:  1.05E-010 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 8.443E+006  hours   (3.518E+005 days)
    Half-Life from Model Lake :  9.21E+007  hours   (3.838E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00239         3.25         1000       
   Water     36.2            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 596 hr




                    

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