ChemSpider 2D Image | MFCD00129711 | C7H3Cl5O

MFCD00129711

  • Molecular FormulaC7H3Cl5O
  • Average mass280.363 Da
  • Monoisotopic mass277.862640 Da
  • ChemSpider ID14993

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

Pentachloromethoxybenzene
1,2,3,4,5-Pentachlor-6-methoxybenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-methoxybenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-méthoxybenzène [French] [ACD/IUPAC Name]
1,2,3,4,5-pentachloro-6-methoxybenzene|2,3,4,5,6-PENTA-CHLORO-ANISOLE
1825-21-4 [RN]
Benzene, 1,2,3,4,5-pentachloro-6-methoxy- [ACD/Index Name]
Methyl pentachlorophenyl ether
MFCD00129711
PENTACHLOROANISOLE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

14D125MH3W [DBID]
AI3-15752 [DBID]
BRN 2052667 [DBID]
CCRIS 2119 [DBID]
HSDB 4218 [DBID]
NCI-C56520 [DBID]
NSC141502 [DBID]
UNII:14D125MH3W [DBID]
UNII-14D125MH3W [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1769 (estimated with error: 89) NIST Spectra mainlib_119026, replib_362959, replib_249025, replib_39235
      1681 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1699 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1721 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      2245 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 140 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      2279 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 160 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      2313 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Start T: 180 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Kovats RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
    • Retention Index (Lee):

      291.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Description: 125 0C (15 min) ^ 1 0C/min -> 131 0C ^ 4 0C/min -> 247 0C ^ 8 0C/min -> 280 0C (15 min); CAS no: 1825214; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Peterman, P.H.; Delfino, J.J., Identification of isopropylbiphenyl, alkyl diphenylmethanes, diisopropylnaphthalene, linear alkyl benzenes and other polychlorinated biphenyl replacement compounds in effluents, sediments and fish in the Fox River system, Wisconsin, Biomed. Environ. Mass Spectrom., 19, 1990, 755-770.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1719 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 55 m; Column type: Capillary; Description: 40C(3min) => 20C/min =>80C =>2C/min=>240C(45min); CAS no: 1825214; Active phase: CP Sil 2; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fuhrer, U.; Deissler, A.; Schreitmuller, J.; Ballschmiter, K., Analysis of Halogenated Methoxybenzenes and Hexachlorobenzene (HCB) in the Picogram m-3 Range in Marine Air, Chromatographia, 45, 1997, 414-427.) NIST Spectra nist ri
      1672 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 1825214; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1699.7 (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: 1825214; 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
      1716.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Description: 80 0C (3 min) ^ 20 0C/min -> 170 0C (7.5 min) ^ 3 0C/min -> 300 0C (7 min); CAS no: 1825214; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Looser, R.; Ballschmiter, K., Gas chromatographic separation of semivolatile organohalogen compounds on the new stationary phase Optima.delta.-3, J. Chromatogr. A, 836, 1999, 271-284.) NIST Spectra nist ri
      1708.8 (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: 100 C; End T: 275 C; End time: 6 min; Start time: 5 min; CAS no: 1825214; 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
      1687.8 (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: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 1825214; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Edgell, K.W.; Erb, E.J.; Wesselman, R.J.; Longbottom, J.E., Gas chromatographic/electron capture detection method for determination of chlorinated acids in water: Collaborative study, J. AOAC Int., 76(5), 1993, 1098-1112.) NIST Spectra nist ri
      1736.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 110 0C (1 min) ^ 15 0C/min -> 190 0C ^ 3 0C/min -> 270 0C (50 min); CAS no: 1825214; Active phase: DB-5; Data type: Normal alkane RI; Authors: Hopper, M.L., Analysis of organochlorine presticide residues using simultaneous injection of two capillary columns with electron capture and electrolytic conductivity detectors, J. Ass. Offic. Anal. Chem, 74(6), 1991, 974-981.) NIST Spectra nist ri
    • Retention Index (Linear):

      1690 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1724 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1741 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 1825214; Active phase: SE-30; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      1754.2 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 1825214; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      2257 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      2298 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 100 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri
      2315 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; CAS no: 1825214; Active phase: OV-351; Carrier gas: N2; Data type: Linear RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXVIII. Capillary Column Studies of Chlorinated Anisoles, J. Chromatogr., 294, 1984, 99-116.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 321.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 127.1±26.6 °C
Index of Refraction: 1.577
Molar Refractivity: 57.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9393.85
ACD/KOC (pH 5.5): 24285.73
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9393.85
ACD/KOC (pH 7.4): 24285.73
Polar Surface Area: 9 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 173.2±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) =  5.30
    Log Kow (Exper. database match) =  5.45
       Exper. Ref:  Opperhuizen,A & Voors,PI (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000344  (Modified Grain method)
    MP  (exp database):  107-109 deg C
    Subcooled liquid VP: 0.00219 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3535
       log Kow used: 5.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78504 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.12E-005  atm-m3/mole
   Group Method:   1.94E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.590E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (exp database)
  Log Kaw used:  -2.536  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1661
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4885  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6937  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0768
 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):  0.292 Pa (0.00219 mm Hg)
  Log Koa (Koawin est  ): 7.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-005 
       Octanol/air (Koa) model:  2.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000371 
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.0019 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0945 E-12 cm3/molecule-sec
      Half-Life =     9.773 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   117.274 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000596 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1485
      Log Koc:  3.172 

 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 = 3.496 (BCF = 3137)
       log Kow used: 5.45 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00194 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.214  hours
    Half-Life from Model Lake :      164.6  hours   (6.856 days)

 Removal In Wastewater Treatment:
    Total removal:              88.89  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    83.56  percent
    Total to Air:                4.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.75            235          1000       
   Water     1.79            4.32e+003    1000       
   Soil      75.1            8.64e+003    1000       
   Sediment  22.4            3.89e+004    0          
     Persistence Time: 5.36e+003 hr




                    

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