ChemSpider 2D Image | MFCD00023505 | C14H19NO4

MFCD00023505

  • Molecular FormulaC14H19NO4
  • Average mass265.305 Da
  • Monoisotopic mass265.131409 Da
  • ChemSpider ID89957

More details:

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

1150-55-6 [RN]
2,4,6-Triméthyl-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Diethoxycarbonyl-2,4,6-trimethylpyridine
3,5-Pyridinedicarboxylic acid, 2,4,6-trimethyl-, diethyl ester [ACD/Index Name]
Diethyl 2,4,6-trimethyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2,4,6-trimethyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00023505
1165-91-9 [RN]
2,4,6-trimethylpyridine-3,5-di-carboxylic acid diethyl ester
3,5-diethyl 2,4,6-trimethylpyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 243815 [DBID]
NSC243815 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 318.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 146.4±26.5 °C
Index of Refraction: 1.508
Molar Refractivity: 71.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 125.59
ACD/KOC (pH 5.5): 1103.96
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.70
ACD/KOC (pH 7.4): 1113.68
Polar Surface Area: 65 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 240.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  331.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000113  (Modified Grain method)
    Subcooled liquid VP: 0.000365 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):  43.83
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.93E-010  atm-m3/mole
   Group Method:   2.56E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.000E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -7.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9790
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4546  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6985  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8009
   Biowin6 (MITI Non-Linear Model):   0.7537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5984
 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):  0.0487 Pa (0.000365 mm Hg)
  Log Koa (Koawin est  ): 10.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.16E-005 
       Octanol/air (Koa) model:  0.0109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00222 
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  0.466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4193 E-12 cm3/molecule-sec
      Half-Life =     2.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.044 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  570.1
      Log Koc:  2.756 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.686 (BCF = 48.55)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.725E+006  hours   (1.552E+005 days)
    Half-Life from Model Lake : 4.064E+007  hours   (1.693E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.00195         58.1         1000       
   Water     12.5            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.357           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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