ChemSpider 2D Image | Bis[2-(diisopropylamino)-2-oxoethyl] 2,6-pyridinedicarboxylate | C23H35N3O6

Bis[2-(diisopropylamino)-2-oxoethyl] 2,6-pyridinedicarboxylate

  • Molecular FormulaC23H35N3O6
  • Average mass449.540 Da
  • Monoisotopic mass449.252594 Da
  • ChemSpider ID3239879

More details:

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

2,6-Pyridinedicarboxylate de bis[2-(diisopropylamino)-2-oxoéthyle] [French] [ACD/IUPAC Name]
2,6-Pyridinedicarboxylic acid, bis[2-[bis(1-methylethyl)amino]-2-oxoethyl] ester [ACD/Index Name]
Bis[2-(diisopropylamino)-2-oxoethyl] 2,6-pyridinedicarboxylate [ACD/IUPAC Name]
Bis[2-(diisopropylamino)-2-oxoethyl]-2,6-pyridindicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 596.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.7±30.1 °C
Index of Refraction: 1.513
Molar Refractivity: 120.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.41
ACD/KOC (pH 5.5): 269.03
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.41
ACD/KOC (pH 7.4): 269.03
Polar Surface Area: 106 Å2
Polarizability: 47.6±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 399.8±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.42E-011  (Modified Grain method)
    Subcooled liquid VP: 8.61E-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):  39.92
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -14.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1635  (months      )
   Biowin4 (Primary Survey Model) :   4.0492  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2060
   Biowin6 (MITI Non-Linear Model):   0.0365
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8492
 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):  1.15E-006 Pa (8.61E-009 mm Hg)
  Log Koa (Koawin est  ): 16.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  3.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.4345 E-12 cm3/molecule-sec
      Half-Life =     0.163 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6139
      Log Koc:  3.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.856E-001  L/mol-sec
  Kb Half-Life at pH 8:      43.217  days   
  Kb Half-Life at pH 7:       1.183  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.720 (BCF = 5.248)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.034E+013  hours   (4.31E+011 days)
    Half-Life from Model Lake : 1.129E+014  hours   (4.702E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.37e-007       3.92         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr

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