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Demethon-S-methyl

Molecular FormulaC₆H₁₅O₃PS₂
Average mass230.285 Da
Monoisotopic mass230.020020 Da
ChemSpider ID12938

More details:

Names and Synonyms
Database ID(s)

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

1707311 [Beilstein]

213-052-6 [EINECS]

8022-00-2 [RN]

919-86-8 [RN]

Demethon-S-methyl [BSI] [ISO] [Wiki]

DEMETON-S-METHYL

HU8BO5S9WK

Isometasystox

METASYSTOX FORTE

methyl demeton

More...

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

AI3-24963 [DBID]

BAY 18436 [DBID]

BRN 1707311 [DBID]

BRN 1707378 [DBID]

CCRIS 5215 [DBID]

HSDB 6410 [DBID]

PS1096_SUPELCO [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Experimental Physico-chemical Properties
- Experimental Vapor Pressure:
  
  0.0004 mmHg NIOSH TG1760000
- Experimental Solubility:
  
  0.03-0.3% NIOSH TG1760000

Miscellaneous

Appearance:

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TG1760000
Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TG1760000
Symptoms:

Irritation eyes, skin; ache eyes, rhinorrhea (discharge of thin mucus); nausea, headache, dizziness, vomiting NIOSH TG1760000
Target Organs:

Eyes, skin, respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TG1760000
Incompatibility:

Strong oxidizers, alkalis, water NIOSH TG1760000

Personal Protection:

Exposure Limits:

NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL ?: none NIOSH TG1760000

Gas Chromatography

Retention Index (Normal Alkane):

1628 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 919868; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

1627 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C(1 min) ^ 25 0C/min -> 125 0C ^ 10 0C/min -> 300 0C (10 min); CAS no: 919868; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Department of Food Safety, Ministry of Health; Welfare, Analytical methods for residual compositional substances of agricultural chemicals, feed aadditives, and veterinary drugs in foods, 2006.) NIST Spectra nist ri

1614.4 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) => 10C/min =>160C (5min) => 3C/min =>240C =>25C/min =>280C(10min); CAS no: 919868; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chu, X.-G.; Hu, X.-Z.; Yao, H.-Y., Determination of 266 pesticide residues in apple juice by matrix solid-phase dispersion and gas chromatography-mass selective detection, J. Chromatogr. A, 1063, 2005, 201-210.) NIST Spectra nist ri

1596.8 (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: 919868; 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

1615 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Description: 85 0C (1 min) ^ 40 0C/min -> 150 0C (2 min) ^ 10 0C/min -> 280 0C (20 min); CAS no: 919868; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Holland, P.T.; McNaughton, D.E.; Malcolm, C.P., Multiresidue analysis of pesticides in wines by solid-phase extraction, J. AOAC Int., 77(1), 1994, 79-86.) NIST Spectra nist ri

1618.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 90 0C (1 min) ^ 30 0C/min -> 180 0C ^ 4 0C/min -> 270 0C (15 min); CAS no: 919868; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Hernandez, F.; Morell, I.; Beltran, J.; Lopez, F.J., Multi-residue procedure for the analysis of pesticides in groundwater: Application to samples from the Comunidad Valenciana, Spain, Chromatographia, 37(5/6), 1993, 303-312.) NIST Spectra nist ri

1613.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 57 0C (1 min) ^ 15 0C/min -> 130 0C (1 min) ^ 2.3 0C/min -> 270 0C (20 min); CAS no: 919868; Active phase: DB-5; Data type: Normal alkane RI; Authors: Bernal, J.L.; del Nozal, M.J.; Atienza, J.; Jimenez, J.J., Multidetermination of PCBs and pesticides by use of a dual GC column-dual detector system, Chromatographia, 33(1/2), 1992, 67-76.) NIST Spectra nist ri

Retention Index (Linear):

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	1.2±0.1 g/cm³
Boiling Point:	287.5±42.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization:	50.5±3.0 kJ/mol
Flash Point:	127.6±27.9 °C
Index of Refraction:	1.496
Molar Refractivity:	56.2±0.3 cm³
#H bond acceptors:	3
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	1.32
ACD/LogD (pH 5.5):	1.58
ACD/BCF (pH 5.5):	9.41
ACD/KOC (pH 5.5):	173.17
ACD/LogD (pH 7.4):	1.58
ACD/BCF (pH 7.4):	9.41
ACD/KOC (pH 7.4):	173.17
Polar Surface Area:	96 Å²
Polarizability:	22.3±0.5 10^-24cm³
Surface Tension:	39.9±3.0 dyne/cm
Molar Volume:	192.4±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) =  1.11
    Log Kow (Exper. database match) =  1.02
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  118 @ 1 mm Hg deg C
    VP  (exp database):  3.00E-04 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4081
       log Kow used: 1.02 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3300 mg/L (20 deg C)
        Exper. Ref:  SHIU,WY ET AL. (1990)
     Water Sol (Exper. database match) =  22 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29559 mg/L
    Wat Sol (Exper. database match) =  3300.00
       Exper. Ref:  SHIU,WY ET AL. (1990)
    Wat Sol (Exper. database match) =  22.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-009  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.75E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.761E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (exp database)
  Log Kaw used:  -5.949  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9519
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8440  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9809  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3313
   Biowin6 (MITI Non-Linear Model):   0.1618
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2023
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 6.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  2.29E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.000183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.2401 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.45
      Log Koc:  1.947 

 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 = 0.085 (BCF = 1.217)
       log Kow used: 1.02 (expkow database)

 Volatilization from Water:
    Henry LC:  2.75E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 3.231E+004  hours   (1346 days)
    Half-Life from Model Lake : 3.526E+005  hours   (1.469E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.326           5.43         1000       
   Water     38.6            360          1000       
   Soil      61              720          1000       
   Sediment  0.0777          3.24e+003    0          
     Persistence Time: 462 hr

Click to predict properties on the Chemicalize site

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Demethon-S-methyl

More details:

Experimental Vapor Pressure:

Experimental Solubility:

Appearance:

First-Aid:

Exposure Routes:

Symptoms:

Target Organs:

Incompatibility:

Personal Protection:

Exposure Limits:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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