ChemSpider 2D Image | V.C.S. | C13H10BrCl2O2PS

V.C.S.

  • Molecular FormulaC13H10BrCl2O2PS
  • Average mass412.066 Da
  • Monoisotopic mass409.869934 Da
  • ChemSpider ID28496

More details:






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

K62 105
O-(4-Brom-2,5-dichlorphenyl)-O-methyl-phenylphosphonothioat [German] [ACD/IUPAC Name]
O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate [ACD/IUPAC Name]
Phénylphosphonothioate de O-(4-bromo-2,5-dichlorophényle) et de O-méthyle [French] [ACD/IUPAC Name]
Phosphonothioic acid, phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
Phosphonothioic acid, P-phenyl-, O-(4-bromo-2,5-dichlorophenyl) O-methyl ester [ACD/Index Name]
V.C.S.
(±)-Leptophos
(±)-Leptophos
(±)-Phenylphosphonothioic acid O-(4-bromo-2,5-dichlorophenyl) O-methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

VCS 506 [DBID]
Vds 506 [DBID]
Vvs 506 [DBID]
33366_RIEDEL [DBID]
AI3-27378 [DBID]
BRN 2152663 [DBID]
Caswell No. 525B [DBID]
EPA Pesticide Chemical Code 525300 [DBID]
HSDB 2621 [DBID]
NK 711 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2495 (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: 6 K/min; Start T: 100 C; End T: 270 C; CAS no: 21609905; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Hall, G.L.; Whitehead, W.E.; Mourer, C.R.; Shibamoto, T., A new gas chromatographic retention index for pesticides and related compounds, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 266-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2486 (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: 21609905; 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
      2498.2 (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: 21609905; 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
      2521.7 (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: 21609905; 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
    • Retention Index (Linear):

      2486 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 12 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 120 C; End T: 250 C; CAS no: 21609905; Active phase: CBP-1; Carrier gas: N2; Data type: Linear RI; Authors: Oyama, N.; Sano, T.; Syoyama, M.; Maeda, K., Studies on systematic analysis of poisonous compounds in forensic chemistry. II. Application of capillary column gas chromatography to substance identification by means of retention indices, Eisei Kagaku, 33(5), 1987, 342-348.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 444.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.5±3.0 kJ/mol
Flash Point: 222.6±31.5 °C
Index of Refraction: 1.651
Molar Refractivity: 90.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22134.63
ACD/KOC (pH 5.5): 44852.66
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22134.63
ACD/KOC (pH 7.4): 44852.66
Polar Surface Area: 60 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 248.2±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) =  6.34
    Log Kow (Exper. database match) =  6.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.38E-007  (Modified Grain method)
    MP  (exp database):  70.4 deg C
    VP  (exp database):  2.30E-08 mm Hg at 20 deg C
    Subcooled liquid VP: 6.47E-008 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01053
       log Kow used: 6.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  0.03 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.074995 mg/L
    Wat Sol (Exper. database match) =  0.03
       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 :   1.20E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.65E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.830E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (exp database)
  Log Kaw used:  -3.965  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  10.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2043
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7614  (months      )
   Biowin4 (Primary Survey Model) :   2.7739  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2767
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4979
 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):  8.63E-006 Pa (6.47E-008 mm Hg)
  Log Koa (Koawin est  ): 10.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  0.00462 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.27 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9506 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.453E+004
      Log Koc:  4.390 

 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 = 4.159 (BCF = 1.441e+004)
       log Kow used: 6.31 (expkow database)

 Volatilization from Water:
    Henry LC:  2.65E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      450.6  hours   (18.77 days)
    Half-Life from Model Lake :       5085  hours   (211.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.0459          4.43         1000       
   Water     2.23            1.44e+003    1000       
   Soil      34.2            2.88e+003    1000       
   Sediment  63.5            1.3e+004     0          
     Persistence Time: 4.19e+003 hr




                    

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