ChemSpider 2D Image | Trichloronate | C10H12Cl3O2PS

Trichloronate

  • Molecular FormulaC10H12Cl3O2PS
  • Average mass333.599 Da
  • Monoisotopic mass331.936127 Da
  • ChemSpider ID9105

More details:






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

206-326-1 [EINECS]
327-98-0 [RN]
Éthylphosphonothioate de O-éthyle et de O-(2,4,5-trichlorophényle) [French] [ACD/IUPAC Name]
O-Ethyl O-(2,4,5-trichlorophenyl) ethylphosphonothioate [ACD/IUPAC Name]
O-Ethyl-O-(2,4,5-trichlorphenyl)-ethylphosphonothioat [German] [ACD/IUPAC Name]
Phosphonothioic acid, P-ethyl-, O-ethyl O-(2,4,5-trichlorophenyl) ester [ACD/Index Name]
Trichloronate [Wiki]
5-phosphane
4-06-00-00993 [Beilstein]
5082A
More...

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

AI3-25712 [DBID]
BAY 37289 [DBID]
Bayer 37289 [DBID]
Bayer 5081 [DBID]
BRN 3373070 [DBID]
Caswell No. 456A [DBID]
ENT 25,712 [DBID]
EPA Pesticide Chemical Code 456200 [DBID]
HSDB 1719 [DBID]
OMS 412 [DBID]
More...
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1985.7 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.247 mm; Column length: 15 m; Column type: Capillary; Description: 1 min at 90 C; 90-150 C at 20 deg/min; 150-250 C at 5 deg/min; hold at 250 C for elution of last component; CAS no: 327980; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ripley, B.D.; Braun, H.E., Retention time data for organochlorine, organophosphorus, and organonitrogen pesticides on SE-30 capillary column and application of capillary gas chromatography to pesticide residue analysis, J. Ass. Offic. Anal. Chem, 66(5), 1983, 1084-1095.) NIST Spectra nist ri
      2008.5 (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: 327980; 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
      2013.6 (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: 327980; 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
      1994.9 (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: 327980; 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
      1974.3 (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: 327980; 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
      2000.5 (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: 327980; 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

Density: 1.4±0.1 g/cm3
Boiling Point: 372.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.5±3.0 kJ/mol
Flash Point: 178.8±30.7 °C
Index of Refraction: 1.566
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 5.12
ACD/BCF (pH 5.5): 4597.42
ACD/KOC (pH 5.5): 14561.98
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4597.42
ACD/KOC (pH 7.4): 14561.98
Polar Surface Area: 60 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 237.2±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) =  5.86
    Log Kow (Exper. database match) =  5.23
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.48E-005  (Modified Grain method)
    BP  (exp database):  108 @ 0.01 mm Hg deg C
    VP  (exp database):  1.50E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 2.67E-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):  0.2656
       log Kow used: 5.23 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.59 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.48483 mg/L
    Wat Sol (Exper. database match) =  0.59
       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 :   1.53E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.12E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.404E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (exp database)
  Log Kaw used:  -3.339  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0415
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8422  (months      )
   Biowin4 (Primary Survey Model) :   2.8704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1457
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6688
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 8.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  9.1E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.00723 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.6323 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.743 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3703
      Log Koc:  3.569 

 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 = 3.327 (BCF = 2124)
       log Kow used: 5.23 (expkow database)

 Volatilization from Water:
    Henry LC:  1.12E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      97.34  hours   (4.056 days)
    Half-Life from Model Lake :       1215  hours   (50.63 days)

 Removal In Wastewater Treatment:
    Total removal:              83.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.01  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0691          3.49         1000       
   Water     7.11            1.44e+003    1000       
   Soil      57.4            2.88e+003    1000       
   Sediment  35.5            1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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