ChemSpider 2D Image | Diethyl 4,4'-[2,5-pyridinediylbis(carbonylimino)]dibenzoate | C25H23N3O6

Diethyl 4,4'-[2,5-pyridinediylbis(carbonylimino)]dibenzoate

  • Molecular FormulaC25H23N3O6
  • Average mass461.467 Da
  • Monoisotopic mass461.158691 Da
  • ChemSpider ID1085584

More details:

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

4,4'-[2,5-Pyridinediylbis(carbonylimino)]dibenzoate de diéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4,4'-[2,5-pyridinediylbis(carbonylimino)]bis-, diethyl ester [ACD/Index Name]
Diethyl 4,4'-[2,5-pyridinediylbis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Diethyl-4,4'-[2,5-pyridindiylbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
diethyl 4,4'-[pyridine-2,5-diylbis(carbonylimino)]dibenzoate
ETHYL 4-(6-{[4-(ETHOXYCARBONYL)PHENYL]CARBAMOYL}PYRIDINE-3-AMIDO)BENZOATE
ethyl 4-[(6-{N-[4-(ethoxycarbonyl)phenyl]carbamoyl}-3-pyridyl)carbonylamino]benzoate
MFCD03403205

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

ZINC01117150 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.643
Molar Refractivity: 126.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.08
ACD/KOC (pH 5.5): 1707.00
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.95
ACD/KOC (pH 7.4): 1706.09
Polar Surface Area: 124 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 349.2±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-016  (Modified Grain method)
    Subcooled liquid VP: 5.34E-013 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):  0.266
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -17.765  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1419
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1372  (months      )
   Biowin4 (Primary Survey Model) :   4.0320  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.0852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4718
 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):  7.12E-011 Pa (5.34E-013 mm Hg)
  Log Koa (Koawin est  ): 22.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.21E+004 
       Octanol/air (Koa) model:  2.85E+009 
   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 =  11.4932 E-12 cm3/molecule-sec
      Half-Life =     0.931 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3561
      Log Koc:  3.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.112E-001  L/mol-sec
  Kb Half-Life at pH 8:      72.153  days   
  Kb Half-Life at pH 7:       1.975  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.614 (BCF = 411.4)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  4.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.995E+016  hours   (1.248E+015 days)
    Half-Life from Model Lake : 3.267E+017  hours   (1.361E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       7.05e-007       22.3         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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