ChemSpider 2D Image | Chlorpyrifos | C9H11Cl3NO3PS

Chlorpyrifos

  • Molecular FormulaC9H11Cl3NO3PS
  • Average mass350.586 Da
  • Monoisotopic mass348.926270 Da
  • ChemSpider ID2629

More details:



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

diethoxy-thioxo-[(3,5,6-trichloro-2-pyridyl)oxy]phosphorane
220-864-4 [EINECS]
2921-88-2 [RN]
Chloorpyrifos [Dutch]
chloropyriphos [French] [ISO]
Chlorpyrifos [BAN] [BSI] [ISO] [Wiki]
chlorpyrifos-ethyl [BSI] [ISO]
chlorpyriphos-ethyl [French] [ISO]
chlorpyriphos-éthyl [French]
Clorpirifós [Spanish]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

OMS 0971 [DBID]
442573_SUPELCO [DBID]
45395_RIEDEL [DBID]
45830_RIEDEL [DBID]
48104_SUPELCO [DBID]
AI3-27311 [DBID]
BRN 1545756 [DBID]
C14322 [DBID]
Caswell No. 219AA [DBID]
CCRIS 7144 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to white, crystalline solid with a mild, mercaptan-like odor. [pesticide] [Note: Commercial formulations may be combined with combustible liquids.] NIOSH TF6300000
      colourless crystals or white powder with an unpleasant smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      Safety glasses, gloves, adequate ventilation. Avoid skin contact, anddo not use in a confined space. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH TF6300000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH TF6300000
    • Symptoms:

      Wheezing, laryngeal spasms, salivation; bluish lips, skin; miosis, blurred vision; nausea, vomiting, abdominal cramps, diarrhea NIOSH TF6300000
    • Target Organs:

      respiratory system, central nervous system, peripheral nervous system, plasma cholinesterase NIOSH TF6300000
    • Incompatibility:

      Strong acids, caustics, amines [Note: Corrosive to copper & brass.] NIOSH TF6300000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily NIOSH TF6300000
    • Exposure Limits:

      NIOSH REL : TWA 0.2 mg/m 3 ST 0.6 mg/m 3 [skin] OSHA PEL ?: none NIOSH TF6300000
    • Drug Status:

      BAN Microsource [00330058]
  • Gas Chromatography
    • Retention Index (Kovats):

      1947 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 190 C; CAS no: 2921882; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
      1967 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 2921882; Active phase: OV-1; Data type: Kovats RI; Authors: Erdmann, F.; Rochholz, G.; Schutz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 106, 1992, 219-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1951.4 (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: 5 K/min; Start T: 50 C; End T: 280 C; Start time: 4 min; CAS no: 2921882; Active phase: CP-Sil5 CB MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dalluge, J.; van Rijn, M.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometric detection applied to the determination of pesticides in food extracts, J. Chromatogr. A, 965, 2002, 207-217.) NIST Spectra nist ri
      1927 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2921882; Active phase: Ultra-1; Data type: Normal alkane RI; Authors: Tameo, O.; Kiyos, I., Simultaneous determination of pesticides by capillary gas chromatography, Cannot be traslated (in Japan), 14(2), 1991, 109-122.) NIST Spectra nist ri
      1997 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 270 C; CAS no: 2921882; Active phase: Polydimethyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Normal alkane RI; Authors: Hayakawa, S.; Niinomi, J.; Kato, S.; Kanamaru, T., Retention time and mass number of agrochemicals by capillary column GC/MS, Mie-ken Kankyo-Kagaku Senta-kenkyu-ho-koku (Report of the Environmental Science Institute of Mie Prefecture), , 1990, 53-56.) NIST Spectra nist ri
      1940 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1 m; Column type: Packed; Heat rate: 4 K/min; Start T: 140 C; End T: 210 C; End time: 20 min; CAS no: 2921882; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
      1955 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 2921882; Active phase: OV-1; Carrier gas: Helium; Substrate: Chromosorb W AW DMCS; Data type: Normal alkane RI; Authors: TSunoda, N., Simultaneous determination of organophosphorous pesticides in forencis chemistry by gas-liquid chromatography with hydrogen flame ionization detector, Eisei Kagaku, 32(2), 1986, 91-100.) NIST Spectra nist ri
      1966.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 4 K/min; Start T: 200 C; End T: 290 C; CAS no: 2921882; Active phase: SE-30; Data type: Normal alkane RI; Authors: Krijgsman, W.; van de Kamp, C.G., Analysis of organophosphorus pesticides by capillary gas chromatography with flame photometric detection, J. Chromatogr., 117, 1976, 201-205.) NIST Spectra nist ri
      1956.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.4 m; Column type: Packed; Heat rate: 10 K/min; Start T: 150 C; End T: 300 C; CAS no: 2921882; Active phase: OV-101; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Bowman, M.C.; Beroza, M., GLC Retention Times of Pesticides and Metabolites Containing Phosphorus and Sulfur on Four Thermally Stable Columns, J. Ass. Offic. Anal. Chem, 53(3), 1970, 499-508.) NIST Spectra nist ri
      1971 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 ft; Column type: Packed; CAS no: 2921882; Active phase: DC-200; Carrier gas: N2; Substrate: Gas Chrom Q; Data type: Normal alkane RI; Authors: Watts, R.R.; Storherr, R.W., Gas chromatography of organophosphorus pesticides: Retention times and response data on three columns, J. Ass. Offic. Anal. Chem, 52(3), 1969, 513-521.) NIST Spectra nist ri
      1975 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C (2.7min) => 25C/min =>173C(2min) =>2C/min =>195C=>25C/min =>270C; CAS no: 2921882; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Russo, M.V.; Campanella, L.; Avino, P., Determination of organophosphorus pesticide residues in human tissues by capillary gas chromatography-negative chemical ionization mass spectrometry analysis, J. Chromatogr. B, 780, 2002, 431-441.) NIST Spectra nist ri
      1970.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 2.5 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (1 min) ^ 15 0C/min -> 180 0C (4 min) ^ 5 0C/min -> 205 0C ^ 20 0C/min -> 295 0C (5 min); overall run time is 27.5 min; CAS no: 2921882; Active phase: HP-5; Carrier gas: He; Phase thickness: 2.5 um; Data type: Normal alkane RI; Authors: Johnson, P.D.; Rimmer, D.A.; Brown, R.H., Adaptation and application of a multi-residue method for the determination of a range of pesticides, including phenoxy acid herbicides in vegetation, ased on high-resolution gel permeation chromatographic clean-up and gas chromatographic analysis with mass-selective detection, J. Chromatogr. A, 765, 1997, 3-11.) NIST Spectra nist ri
      1956.8 (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: 2921882; 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
      2007.6 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (0.5 min) ^ 30 0C/min -> 160 0C ^ 5 0C/min -> 290 0C (5 min) (total run time 34.8 min); CAS no: 2921882; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Holstege, D.M.; Scharberg, D.L.; Richardson, E.R.; Moller, G., Multiresidue screen for organophosphorus insecticides using gel permeation chromatography -- silica gel cleanup, J. Ass. Offic. Anal. Chem, 74(2), 1991, 394-399.) NIST Spectra nist ri
    • Retention Index (Linear):

      1971 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 2921882; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri
      1976 (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: 2 K/min; Start T: 70 C; End T: 300 C; CAS no: 2921882; Active phase: SLB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mondello, L.; Casilli, A.; Tranchida, P.Q.; Presti, M.L.; Dugo, P.; Dugo, G., Comprehensive gas chromatography coupled to mass spectrometry for the separation of pesticides in a very complex matrix, Anal. Bioanal. Chem., 389, 2007, 1755-1763.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 375.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 181.1±30.7 °C
Index of Refraction: 1.566
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2544.85
ACD/KOC (pH 5.5): 9536.05
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2544.85
ACD/KOC (pH 7.4): 9536.05
Polar Surface Area: 82 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 236.8±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) =  4.66
    Log Kow (Exper. database match) =  4.96
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-005  (Modified Grain method)
    MP  (exp database):  42 deg C
    VP  (exp database):  2.03E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 2.99E-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):  0.357
       log Kow used: 4.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.12 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.011 mg/L
    Wat Sol (Exper. database match) =  1.12
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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 :   2.52E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.93E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.649E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (exp database)
  Log Kaw used:  -3.922  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1928
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7442  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0832
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5947
 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):  0.00399 Pa (2.99E-005 mm Hg)
  Log Koa (Koawin est  ): 8.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.000187 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0265 
       Mackay model           :  0.0568 
       Octanol/air (Koa) model:  0.0147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6678 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0416 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6829
      Log Koc:  3.834 

 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 = 3.119 (BCF = 1316)
       log Kow used: 4.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.93E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      376.1  hours   (15.67 days)
    Half-Life from Model Lake :       4259  hours   (177.5 days)

 Removal In Wastewater Treatment:
    Total removal:              76.41  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.71  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0239          2.8          1000       
   Water     4.5             4.32e+003    1000       
   Soil      75.5            8.64e+003    1000       
   Sediment  20              3.89e+004    0          
     Persistence Time: 5.5e+003 hr




                    

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