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Search term: MF = 'C_{17}H_{21}NO_{8}'
ChemSpider 2D Image | Bis(2-ethoxy-2-oxoethyl) 2,6-dimethyl-3,5-pyridinedicarboxylate | C17H21NO8

Bis(2-ethoxy-2-oxoethyl) 2,6-dimethyl-3,5-pyridinedicarboxylate

  • Molecular FormulaC17H21NO8
  • Average mass367.350 Da
  • Monoisotopic mass367.126709 Da
  • ChemSpider ID2574973

More details:

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

2,6-Diméthyl-3,5-pyridinedicarboxylate de bis(2-éthoxy-2-oxoéthyle) [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2,6-dimethyl-, bis(2-ethoxy-2-oxoethyl) ester [ACD/Index Name]
Bis(2-ethoxy-2-oxoethyl) 2,6-dimethyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Bis(2-ethoxy-2-oxoethyl)-2,6-dimethyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
ethyl 2-(5-{[(ethoxycarbonyl)methyl]oxycarbonyl}-2,6-dimethyl-3-pyridylcarbonyloxy)acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±28.7 °C
Index of Refraction: 1.510
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.18
ACD/BCF (pH 5.5): 26.83
ACD/KOC (pH 5.5): 366.59
ACD/LogD (pH 7.4): 2.18
ACD/BCF (pH 7.4): 26.84
ACD/KOC (pH 7.4): 366.74
Polar Surface Area: 118 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 297.0±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-007  (Modified Grain method)
    Subcooled liquid VP: 2.84E-006 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):  196
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-013  atm-m3/mole
   Group Method:   1.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.921E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2241
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2503
   Biowin6 (MITI Non-Linear Model):   0.9767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2704
 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):  0.000379 Pa (2.84E-006 mm Hg)
  Log Koa (Koawin est  ): 12.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00792 
       Octanol/air (Koa) model:  1.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.222 
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5503 E-12 cm3/molecule-sec
      Half-Life =     2.351 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.207 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.305 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.488E+004
      Log Koc:  4.543 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.450E+001  L/mol-sec
  Kb Half-Life at pH 8:      13.273  hours  
  Kb Half-Life at pH 7:       5.531  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.557 (BCF = 3.609)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.304E+009  hours   (2.627E+008 days)
    Half-Life from Model Lake : 6.877E+010  hours   (2.866E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.62e-006       56.4         1000       
   Water     30.3            900          1000       
   Soil      69.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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