ChemSpider 2D Image | Ethyl methyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate | C16H19NO5

Ethyl methyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID2109952

More details:






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

3,5-Pyridinedicarboxylic acid, 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester [ACD/Index Name]
3-Ethyl 5-methyl 4-(2-furanyl)-1,4-dihydro-2,6-dimethyl-3,5-pyridinedicarboxylate
4-(2-Furyl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate d'éthyle et de méthyle [French] [ACD/IUPAC Name]
71160-08-2 [RN]
Ethyl methyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Ethyl methyl 4-(2-furyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Ethyl-methyl-4-(2-furyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
3-ethyl 5-methyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
4-Furan-2-yl-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester
5-O-ethyl 3-O-methyl 4-(furan-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1212/0055868 [DBID]
BAS 00380759 [DBID]
BIM-0013288.P001 [DBID]
CBMicro_013191 [DBID]
EU-0001800 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 417.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.2±28.7 °C
Index of Refraction: 1.515
Molar Refractivity: 78.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.04
ACD/KOC (pH 5.5): 1356.44
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.43
ACD/KOC (pH 7.4): 1359.63
Polar Surface Area: 78 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 259.7±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-006  (Modified Grain method)
    Subcooled liquid VP: 3.21E-005 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):  786
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10749 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -8.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1590
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8399  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5905
   Biowin6 (MITI Non-Linear Model):   0.3656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6971
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00428 Pa (3.21E-005 mm Hg)
  Log Koa (Koawin est  ): 11.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000701 
       Octanol/air (Koa) model:  0.0849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0247 
       Mackay model           :  0.0531 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.3761 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0389 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2206
      Log Koc:  3.344 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.024E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.459  years  
  Kb Half-Life at pH 7:      54.586  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.257 (BCF = 18.07)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.176E+007  hours   (1.74E+006 days)
    Half-Life from Model Lake : 4.555E+008  hours   (1.898E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.000453        0.739        1000       
   Water     18.5            360          1000       
   Soil      81.4            720          1000       
   Sediment  0.138           3.24e+003    0          
     Persistence Time: 752 hr




                    

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