Found 1 result

Search term: UXYVTEMNOFICQB (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Dimethyl 2,2'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate | C23H19N3O6

Dimethyl 2,2'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate

  • Molecular FormulaC23H19N3O6
  • Average mass433.414 Da
  • Monoisotopic mass433.127380 Da
  • ChemSpider ID872388

More details:

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

2,2'-[2,6-Pyridinediylbis(carbonylimino)]dibenzoate de diméthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2,2'-[2,6-pyridinediylbis(carbonylimino)]bis-, dimethyl ester [ACD/Index Name]
Dimethyl 2,2'-[2,6-pyridinediylbis(carbonylimino)]dibenzoate [ACD/IUPAC Name]
Dimethyl-2,2'-[2,6-pyridindiylbis(carbonylimino)]dibenzoat [German] [ACD/IUPAC Name]
333413-10-8 [RN]
AC1LK0MM
AGN-PC-0JZBL4
AKOS000647346
dimethyl 2,2'-((pyridine-2,6-dicarbonyl)bis(azanediyl))dibenzoate
MCULE-2159558276
More...

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

AG-690/15434069 [DBID]
BAS 02564571 [DBID]
ZINC00669940 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.2±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.82
    ACD/LogD (pH 5.5): 4.01
    ACD/BCF (pH 5.5): 655.26
    ACD/KOC (pH 5.5): 3610.65
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 652.32
    ACD/KOC (pH 7.4): 3594.43
    Polar Surface Area: 124 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 62.9±3.0 dyne/cm
    Molar Volume: 316.2±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-015  (Modified Grain method)
    Subcooled liquid VP: 2.21E-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):  0.1649
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.199 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.684E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -18.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1553
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1992  (months      )
   Biowin4 (Primary Survey Model) :   4.0725  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4212
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5238
 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):  2.95E-010 Pa (2.21E-012 mm Hg)
  Log Koa (Koawin est  ): 22.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E+004 
       Octanol/air (Koa) model:  1.41E+010 
   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 =   8.7210 E-12 cm3/molecule-sec
      Half-Life =     1.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.718 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    :  1091
      Log Koc:  3.038 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.995E-002  L/mol-sec
  Kb Half-Life at pH 8:     100.335  days   
  Kb Half-Life at pH 7:       2.747  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.961 (BCF = 914)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.1E+016  hours   (2.125E+015 days)
    Half-Life from Model Lake : 5.564E+017  hours   (2.318E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       8.37e-008       29.4         1000       
   Water     7.02            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement