ChemSpider 2D Image | 2,6-Bis(2,6-dichloro-4-hydroxyphenyloxy)-1,4-dimethoxybenzene | C20H14Cl4O6

2,6-Bis(2,6-dichloro-4-hydroxyphenyloxy)-1,4-dimethoxybenzene

  • Molecular FormulaC20H14Cl4O6
  • Average mass492.134 Da
  • Monoisotopic mass489.954437 Da
  • ChemSpider ID116899

More details:

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

2,6-Bis(2,6-dichloro-4-hydroxyphenyloxy)-1,4-dimethoxybenzene
4,4'-[(2,5-Dimethoxy-1,3-phenylen)bis(oxy)]bis(3,5-dichlorphenol) [German] [ACD/IUPAC Name]
4,4'-[(2,5-Dimethoxy-1,3-phenylene)bis(oxy)]bis(3,5-dichlorophenol) [ACD/IUPAC Name]
4,4'-[(2,5-Diméthoxy-1,3-phénylène)bis(oxy)]bis(3,5-dichlorophénol) [French] [ACD/IUPAC Name]
Phenol, 4,4'-[(2,5-dimethoxy-1,3-phenylene)bis(oxy)]bis[3,5-dichloro- [ACD/Index Name]
141794-49-2 [RN]
3,5-dichloro-4-[3-(2,6-dichloro-4-hydroxyphenoxy)-2,5-dimethoxyphenoxy]phenol
Phenol,4,4'-[(2,5-dimethoxy-1,3-phenylene)bis(oxy)]bis[3,5-dichloro-
Russuphelin A
Russuphelin-A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 550.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.1±3.0 kJ/mol
Flash Point: 286.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 115.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 5.01
ACD/BCF (pH 5.5): 3793.21
ACD/KOC (pH 5.5): 12662.79
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2278.52
ACD/KOC (pH 7.4): 7606.34
Polar Surface Area: 77 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 54.0±3.0 dyne/cm
Molar Volume: 323.3±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) =  6.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 4.63E-012 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):  0.01533
       log Kow used: 6.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.032262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-017  atm-m3/mole
   Group Method:   7.73E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.899E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.21  (KowWin est)
  Log Kaw used:  -14.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5428
   Biowin2 (Non-Linear Model)     :   0.2260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1655  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8642  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2322
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6312
 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):  6.17E-010 Pa (4.63E-012 mm Hg)
  Log Koa (Koawin est  ): 21.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E+003 
       Octanol/air (Koa) model:  3.31E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.9305 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.736 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.976E+006
      Log Koc:  6.902 

 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 = 3.678 (BCF = 4769)
       log Kow used: 6.21 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.68E+010  hours   (7.001E+008 days)
    Half-Life from Model Lake : 1.833E+011  hours   (7.638E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.87  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.10  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       0.00895         3.47         1000       
   Water     1.16            4.32e+003    1000       
   Soil      50.8            8.64e+003    1000       
   Sediment  48              3.89e+004    0          
     Persistence Time: 1.1e+004 hr

Click to predict properties on the Chemicalize site


Advertisement