ChemSpider 2D Image | HEXACHLOROPHENE | C13H6Cl6O2

HEXACHLOROPHENE

  • Molecular FormulaC13H6Cl6O2
  • Average mass406.904 Da
  • Monoisotopic mass403.849884 Da
  • ChemSpider ID3472

More details:



Featured data source



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

2,2'-Methandiylbis(3,4,6-trichlorbenzolol)
2,2'-méthanediylbis(3,4,6-trichlorophénol)
2,2'-Methylenbis(3,4,6-trichlorphenol) [German] [ACD/IUPAC Name]
2,2'-Methylenebis(3,4,6-trichlorophenol) [ACD/IUPAC Name]
2,2'-Méthylènebis(3,4,6-trichlorophénol) [French] [ACD/IUPAC Name]
70-30-4 [RN]
Compound G 11
Germa-Medica
HCP
More...

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

G 11 [DBID]
45526_RIEDEL [DBID]
AI3-02372 [DBID]
AIDS335511 [DBID]
AIDS-335511 [DBID]
AT-17 [DBID]
B 32 [DBID]
BRN 2064407 [DBID]
C08039 [DBID]
Caswell No. 566 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      OFF-WHITE POWDER NIH Clinical Collection [SMR000058356]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with alkalies, akaline earths, tweens, strong oxidizers. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 60 mg kg-1, IPR-RAT LD50 22 mg kg-1, ORL-MUS LD50 67 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      IRRITANT Matrix Scientific 099659
      Safety glasses. Do not breathe dust. Oxford University Chemical Safety Data (No longer updated) More details
    • Compound Source:

      synthetic Microsource [01500328]
  • Gas Chromatography
    • Retention Index (Kovats):

      2987 (estimated with error: 89) NIST Spectra mainlib_232074, replib_52337, replib_104249, replib_250167
    • Retention Index (Normal Alkane):

      2786.2 (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: 70304; 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
      2750 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 70304; Active phase: OV-1; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2815 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 150 C; End T: 300 C; CAS no: 70304; Active phase: SE-30; Substrate: Gas Chrom P; Data type: Normal alkane RI; Authors: Marozzi, E.; Gambaro, V.; Saligari, E.; Mariani, R.; Lodi, F., Use of the retention index in gas chromatographic studies of drugs, J. Anal. Toxicol., 6, 1982, 185-192.) NIST Spectra nist ri
      2807 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 70304; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) 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: 470.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 238.6±27.3 °C
Index of Refraction: 1.670
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 7.21
ACD/BCF (pH 5.5): 173550.42
ACD/KOC (pH 5.5): 190375.73
ACD/LogD (pH 7.4): 5.90
ACD/BCF (pH 7.4): 8461.55
ACD/KOC (pH 7.4): 9281.87
Polar Surface Area: 40 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 237.4±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) =  6.92
    Log Kow (Exper. database match) =  7.54
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.31E-011  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    BP  (exp database):  479 deg C
    Subcooled liquid VP: 2.39E-009 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):  0.003837
       log Kow used: 7.54 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  140 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.088575 mg/L
    Wat Sol (Exper. database match) =  140.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-013  atm-m3/mole
   Group Method:   5.48E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.160E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.54  (exp database)
  Log Kaw used:  -10.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2544
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0983  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2795  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3722
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7288
 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):  3.19E-007 Pa (2.39E-009 mm Hg)
  Log Koa (Koawin est  ): 17.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41 
       Octanol/air (Koa) model:  2.42E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1779 E-12 cm3/molecule-sec
      Half-Life =     4.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.935 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.305E+005
      Log Koc:  5.800 

 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 = 3.670 (BCF = 4680)
       log Kow used: 7.54 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.155E+009  hours   (8.98E+007 days)
    Half-Life from Model Lake : 2.351E+010  hours   (9.796E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.000111        118          1000       
   Water     0.607           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.49e+004 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form