ChemSpider 2D Image | Chlorthiophos | C11H15Cl2O3PS2

Chlorthiophos

  • Molecular FormulaC11H15Cl2O3PS2
  • Average mass361.245 Da
  • Monoisotopic mass359.957733 Da
  • ChemSpider ID28629

More details:






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

2006212
21923-23-9 [RN]
Chlorthiofos I
Chlorthiophos [Wiki]
Chlorthiophos I
MFCD00143963
O-(2,5-Dichloro-4-(methylthio)phenyl) O,O-diethyl phosphorothioate (predominant isomer)
O-(2,5-Dichloro-4-(methylthio)phenyl)phosphorothioic Acid O,O-Diethyl Ester
O-[2,5-Dichlor-4-(methylsulfanyl)phenyl]-O,O-diethylphosphorothioat [German] [ACD/IUPAC Name]
O-[2,5-Dichloro-4-(methylsulfanyl)phenyl] O,O-diethyl phosphorothioate [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1Y631ZW1IN [DBID]
Cela 2957 [DBID]
36126_RIEDEL [DBID]
AI3-27635 [DBID]
BRN 2003497 [DBID]
Caswell No. 310A [DBID]
ENT 27635 [DBID]
EPA Pesticide Chemical Code 111811 [DBID]
HSDB 6451 [DBID]
NSC 195164 [DBID]
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  • Gas Chromatography
    • Retention Index (Kovats):

      2242 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 220 C; CAS no: 51052596; 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):

      2273.3 (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: 51052596; 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
      2287 (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: 51052596; 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

Density: 1.4±0.1 g/cm3
Boiling Point: 391.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 190.8±30.7 °C
Index of Refraction: 1.578
Molar Refractivity: 86.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.45
ACD/LogD (pH 5.5): 5.39
ACD/BCF (pH 5.5): 7360.13
ACD/KOC (pH 5.5): 20394.23
ACD/LogD (pH 7.4): 5.39
ACD/BCF (pH 7.4): 7360.13
ACD/KOC (pH 7.4): 20394.23
Polar Surface Area: 95 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 260.6±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) =  5.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  85.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.22E-006  (Modified Grain method)
    MP  (exp database):  <25 deg C
    BP  (exp database):  155.5 @ 0.013 mm Hg deg C
    VP  (exp database):  3.97E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05864
       log Kow used: 5.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12025 mg/L

 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 :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.473E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -4.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5247
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.4612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1810
 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):  52.9 Pa (0.397 mm Hg)
  Log Koa (Koawin est  ): 10.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-008 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.05E-006 
       Mackay model           :  4.53E-006 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5858 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.32E+004
      Log Koc:  4.120 

 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 = 3.768 (BCF = 5866)
       log Kow used: 5.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      929.3  hours   (38.72 days)
    Half-Life from Model Lake :  1.03E+004  hours   (429 days)

 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.0362          2.71         1000       
   Water     3.8             1.44e+003    1000       
   Soil      40.7            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 3.44e+003 hr




                    

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