ChemSpider 2D Image | Methacrifos | C7H13O5PS

Methacrifos

  • Molecular FormulaC7H13O5PS
  • Average mass240.214 Da
  • Monoisotopic mass240.022125 Da
  • ChemSpider ID2298886

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-[(Diméthoxyphosphorothioyl)oxy]-2-méthylacrylate de méthyle [French] [ACD/IUPAC Name]
(E)-3-[(Dimethoxyphosphinothioyl)oxy]-2-methyl-2-propenoic acid methyl ester
(E)-O-2-Methoxycarbonylprop-1-enyl O,O-dimethyl phosphorothioate
1960498 [Beilstein]
1OVY1&U1OPS&O1&O1 &&E Form [WLN]
2-Propenoic acid, 3-((dimethoxyphosphinothioyl)oxy)-2-methyl-, methyl ester, (E)-
2-Propenoic acid, 3-[(dimethoxyphosphinothioyl)oxy]-2-methyl-, methyl ester, (2E)- [ACD/Index Name]
3-((Dimethoxyphosphinothioyl)oxy)-2-methyl-2-propenoic acid methyl ester, (E)-
62610-77-9 [RN]
Damfin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OMS 2005 [DBID]
AI3-29266 [DBID]
BRN 1960498 [DBID]
CGA 20168 [DBID]
OMS-2005 [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1493.2 (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: 62610779; 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
      1489.6 (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: 62610779; 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
      1482.2 (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: 62610779; 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
      1513.6 (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: 62610779; 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, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 258.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 110.0±27.9 °C
Index of Refraction: 1.490
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.19
ACD/KOC (pH 5.5): 156.75
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.19
ACD/KOC (pH 7.4): 156.75
Polar Surface Area: 96 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 192.1±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00452  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  90 @ 0.01 mm Hg deg C
    VP  (exp database):  1.20E-03 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1328
       log Kow used: 1.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8331 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  TOMLIN,C (1994)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 9.48E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.076E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -4.412  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.942
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1213
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9623  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5038
   Biowin6 (MITI Non-Linear Model):   0.3261
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1431
 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):  0.16 Pa (0.0012 mm Hg)
  Log Koa (Koawin est  ): 5.942
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  2.15E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000677 
       Mackay model           :  0.0015 
       Octanol/air (Koa) model:  1.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.3446 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.437 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.64
      Log Koc:  1.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.476 (BCF = 2.994)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      958.8  hours   (39.95 days)
    Half-Life from Model Lake : 1.059E+004  hours   (441.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.328           2.57         1000       
   Water     38.2            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0921          3.24e+003    0          
     Persistence Time: 381 hr

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