ChemSpider 2D Image | TCPOBOP | C16H8Cl4N2O2

TCPOBOP

  • Molecular FormulaC16H8Cl4N2O2
  • Average mass402.059 Da
  • Monoisotopic mass399.933990 Da
  • ChemSpider ID5189

More details:

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

1,4-Bis-[2-(3,5-dichloropyridyloxy)]benzene
2,2'-[1,4-Phenylenbis(oxy)]bis(3,5-dichlorpyridin) [German] [ACD/IUPAC Name]
2,2'-[1,4-Phenylenebis(oxy)]bis(3,5-dichloropyridine) [ACD/IUPAC Name]
2,2'-[1,4-Phénylènebis(oxy)]bis(3,5-dichloropyridine) [French] [ACD/IUPAC Name]
3,3',5,5'-Tetrachloro-1,4-bis(pyridyloxy)benzene
3,5-DICHLORO-2-{4-[(3,5-DICHLOROPYRIDIN-2-YL)OXY]PHENOXY}PYRIDINE
76150-91-9 [RN]
MFCD00057368
Pyridine, 2,2'-[1,4-phenylenebis(oxy)]bis[3,5-dichloro- [ACD/Index Name]
TCPOBOP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/32003002 [DBID]
CCRIS 3521 [DBID]
EU-0101174 [DBID]
Lopac-T-1443 [DBID]
MLS000532100 [DBID]
NCGC00016001-01 [DBID]
SMR000137041 [DBID]
T1443_SIGMA [DBID]
ZINC01751810 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      Transcription EU-OpenScreen [T 1443]

    • Bio Activity:

      Agonist of the constitutive androstane receptor (CAR) (EC50 = 20 nM). Induces activity of ER1 cytochrome P450 isozymes, NADPH-cytochrome c reductase, microsomal epoxide hydrolase and glutathione S tra nsferase. Potent mitogen; induces liver cell proliferation in mice. Tocris Bioscience 1225
      Agonist of the constitutive androstane receptor (CAR) (EC50 = 20 nM). Induces activity of ER1 cytochrome P450 isozymes, NADPH-cytochrome c reductase, microsomal epoxide hydrolase and glutathione S transferase. Potent mitogen; induces liver cell proliferation in mice. Tocris Bioscience 1225
      Constitutive Androstane Receptor Tocris Bioscience 1225
      Constitutive androstane receptor agonist Tocris Bioscience 1225
      Nuclear Receptors Tocris Bioscience 1225

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

Density: 1.5±0.1 g/cm3
Boiling Point: 444.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.6±3.0 kJ/mol
Flash Point: 222.8±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 94.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.62
ACD/LogD (pH 5.5): 5.47
ACD/BCF (pH 5.5): 8396.71
ACD/KOC (pH 5.5): 22411.33
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 8396.72
ACD/KOC (pH 7.4): 22411.36
Polar Surface Area: 44 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 264.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 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):  0.3322
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28669 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.383E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -8.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2189
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9397  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7231  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0701
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1017
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 12.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  2.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1994 E-12 cm3/molecule-sec
      Half-Life =     4.863 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.843 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.859E+005
      Log Koc:  5.456 

 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 = 2.863 (BCF = 729.6)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+007  hours   (4.407E+005 days)
    Half-Life from Model Lake : 1.154E+008  hours   (4.808E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.0011          117          1000       
   Water     3.44            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  7.14            3.89e+004    0          
     Persistence Time: 8.74e+003 hr

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