ChemSpider 2D Image | Merdafos | C12H19O2PS3

Merdafos

  • Molecular FormulaC12H19O2PS3
  • Average mass322.447 Da
  • Monoisotopic mass322.028473 Da
  • ChemSpider ID34067

More details:

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

1990231 [Beilstein]
252-545-0 [EINECS]
35400-43-2 [RN]
BAY NTN 9306
Dithiophosphate de O-éthyle et de O-[4-(méthylsulfanyl)phényle] et de S-propyle
FUX2I5F01B
Merdafos
MFCD00078721
O-Ethyl O-[4-(Methylmercapto)phenyl]-S-n-propylphosphorothionothiolate
O-Ethyl O-[4-(methylsulfanyl)phenyl] S-propyl phosphorodithioate [ACD/IUPAC Name]
More...

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

AI3-29149 [DBID]
BRN 1990231 [DBID]
Caswell No. 453AA [DBID]
EPA Pesticide Chemical Code 111501 [DBID]
HSDB 6735 [DBID]
NTN 9306 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Tan-colored liquid with a sulfide-like odor. NIOSH TE4165000

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TE4165000

    • Exposure Routes:

      inhalation, ingestion NIOSH TE4165000

    • Symptoms:

      Nausea, vomiting, abdominal cramps, diarrhea, salivation; headache, dizziness, lassitude (weakness, exhaustion); rhinorrhea (discharge of thin mucus), chest tightness; blurred vision, miosis; cardiac irregularities; muscle fasciculation; dyspnea (breathing difficulty) NIOSH TE4165000

    • Target Organs:

      respiratory system, central nervous system, cardiovascular system, blood cholinesterase NIOSH TE4165000

    • Incompatibility:

      None reported NIOSH TE4165000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: No recommendation Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH TE4165000

    • Exposure Limits:

      NIOSH REL : TWA 1 mg/m 3 OSHA PEL ?: none NIOSH TE4165000
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      2260 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 18 K/min; Start T: 60 C; End T: 265 C; Start time: 1 min; CAS no: 35400432; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Liao, W.; Joe, T.; Cusick, W.G., Multiresidue screening method for fresh fruits and vegetables with gas chromatographic/mass spectrometric detection, J. Ass. Offic. Anal. Chem, 74(3), 1991, 554-565.) NIST Spectra nist ri
      2251.9 (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: 35400432; 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
      2270.9 (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: 35400432; 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
      2311.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 C (1.13 min) ^ 30 C/min -> 150 C ^ 3 C/min -> 205 C ^ 10 C/min -> 250 C (20 min); CAS no: 35400432; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Cook, J.; Engel, M.; Wylie, P.; Quimby, B., Multiresidue screening of pesticides in foods using retention time locking, GC-AED, database search, and GC/MS identification, J. AOAC Int., 82(2), 1999, 313-326.) NIST Spectra nist ri
      2302.6 (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: 6 K/min; Start T: 60 C; End T: 260 C; End time: 12 min; CAS no: 35400432; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mogadati, P.; Louis, J.B.; Rosen, J.D., Multiresidue determination of pesticides in high-organic-content soils by solid-phase extraction and gas chromatography/mass spectrometry, J. AOAC Int., 82(3), 1999, 705-715.) NIST Spectra nist ri
      2296.2 (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: 35400432; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 197.8±29.3 °C
Index of Refraction: 1.583
Molar Refractivity: 87.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3004.22
ACD/KOC (pH 5.5): 10738.80
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3004.22
ACD/KOC (pH 7.4): 10738.80
Polar Surface Area: 111 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 262.7±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) =  5.65
    Log Kow (Exper. database match) =  5.48
       Exper. Ref:  Tomlin,C (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-005  (Modified Grain method)
    MP  (exp database):  -15 deg C
    BP  (exp database):  155-158 @ 0.1 mm Hg deg C
    VP  (exp database):  1.20E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1893
       log Kow used: 5.48 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.31 mg/L (20 deg C)
        Exper. Ref:  TOMLIN,C (1994)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19233 mg/L
    Wat Sol (Exper. database match) =  0.31
       Exper. Ref:  TOMLIN,C (1994)

 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 :   1.60E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.64E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (exp database)
  Log Kaw used:  -4.174  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9080
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8479  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0900
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8206
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 9.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.0813 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.4753 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8903
      Log Koc:  3.950 

 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 = 3.520 (BCF = 3308)
       log Kow used: 5.48 (expkow database)

 Volatilization from Water:
    Henry LC:  1.64E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      642.9  hours   (26.79 days)
    Half-Life from Model Lake :       7164  hours   (298.5 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.27  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0594          2.39         1000       
   Water     7.4             900          1000       
   Soil      47              1.8e+003     1000       
   Sediment  45.5            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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