ChemSpider 2D Image | Tetraethyl 4,4'-bipyridine-2,2',6,6'-tetracarboxylate | C22H24N2O8

Tetraethyl 4,4'-bipyridine-2,2',6,6'-tetracarboxylate

  • Molecular FormulaC22H24N2O8
  • Average mass444.435 Da
  • Monoisotopic mass444.153259 Da
  • ChemSpider ID2043174

More details:






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

[4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER
[4,4'-Bipyridine]-2,2',6,6'-tetracarboxylic acid, tetraethyl ester [ACD/Index Name]
4,4'-Bipyridine-2,2',6,6'-tétracarboxylate de tétraéthyle [French] [ACD/IUPAC Name]
Tetraethyl 4,4'-bipyridine-2,2',6,6'-tetracarboxylate [ACD/IUPAC Name]
Tetraethyl-4,4'-bipyridin-2,2',6,6'-tetracarboxylat [German] [ACD/IUPAC Name]
124558-63-0 [RN]
[4,4'-Bipyridine]-2,2',6,6'-tetracarboxylicacid, 2,2',6,6'-tetraethyl ester
[4,4'-Bipyridine]-2,2',6,6'-tetracarboxylicacid,2,2',6,6'-tetraethyl ester
[4,4-BIPYRIDINE]-2,2,6,6-TETRACARBOXYLICACIDTETRAETHYLESTER
4,4'-BIPYRIDINE]-2,2',6,6'-TETRACARBOXYLIC ACID TETRAETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 608.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 322.0±31.5 °C
Index of Refraction: 1.541
Molar Refractivity: 112.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.37
ACD/KOC (pH 5.5): 1047.95
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.37
ACD/KOC (pH 7.4): 1047.95
Polar Surface Area: 131 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 358.8±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.48E-011  (Modified Grain method)
    Subcooled liquid VP: 7.26E-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):  98.21
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  406.02 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.79E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -15.810  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9235
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3495  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0849  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9300
   Biowin6 (MITI Non-Linear Model):   0.6977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  2.2096
 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):  9.68E-007 Pa (7.26E-009 mm Hg)
  Log Koa (Koawin est  ): 17.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1 
       Octanol/air (Koa) model:  4.17E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7124 E-12 cm3/molecule-sec
      Half-Life =     1.593 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.122 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.446E+006
      Log Koc:  6.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.510E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.116  days   
  Kb Half-Life at pH 7:       1.454  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.396 (BCF = 2.492)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.257E+014  hours   (1.357E+013 days)
    Half-Life from Model Lake : 3.553E+015  hours   (1.48E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       8.05e-009       38.2         1000       
   Water     34.4            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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