ChemSpider 2D Image | 2,6-bis(2,4-dichlorophenoxy)-3,5-dichlorophenol | C18H8Cl6O3

2,6-bis(2,4-dichlorophenoxy)-3,5-dichlorophenol

  • Molecular FormulaC18H8Cl6O3
  • Average mass484.972 Da
  • Monoisotopic mass481.860474 Da
  • ChemSpider ID417301

More details:

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

2,6-bis(2,4-dichlorophenoxy)-3,5-dichlorophenol
3,5-Dichlor-2,6-bis(2,4-dichlorphenoxy)phenol [German] [ACD/IUPAC Name]
3,5-Dichloro-2,6-bis(2,4-dichlorophenoxy)phenol [ACD/IUPAC Name]
3,5-Dichloro-2,6-bis(2,4-dichlorophénoxy)phénol [French] [ACD/IUPAC Name]
Phenol, 3,5-dichloro-2,6-bis(2,4-dichlorophenoxy)- [ACD/Index Name]
151515-56-9 [RN]
Ambigol B
Phenol,3,5-dichloro-2,6-bis(2,4-dichlorophenoxy)-

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

AIDS085792 [DBID]
AIDS-085792 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 449.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 225.6±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.48
ACD/BCF (pH 5.5): 243256.28
ACD/KOC (pH 5.5): 205190.91
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 6416.45
ACD/KOC (pH 7.4): 5412.38
Polar Surface Area: 39 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 55.2±3.0 dyne/cm
Molar Volume: 300.7±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) =  7.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.99E-012  (Modified Grain method)
    Subcooled liquid VP: 6.89E-010 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):  0.0007221
       log Kow used: 7.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010268 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-011  atm-m3/mole
   Group Method:   6.89E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.81  (KowWin est)
  Log Kaw used:  -8.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1982
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8280  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3499  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1814
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8088
 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):  9.19E-008 Pa (6.89E-010 mm Hg)
  Log Koa (Koawin est  ): 16.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.7 
       Octanol/air (Koa) model:  8.73E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3444 E-12 cm3/molecule-sec
      Half-Life =     1.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.319E+006
      Log Koc:  6.120 

 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 = 3.296 (BCF = 1977)
       log Kow used: 7.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.871E+006  hours   (7.797E+004 days)
    Half-Life from Model Lake : 2.042E+007  hours   (8.506E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0406          30.8         1000       
   Water     0.668           4.32e+003    1000       
   Soil      47.1            8.64e+003    1000       
   Sediment  52.2            3.89e+004    0          
     Persistence Time: 1.27e+004 hr

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