ChemSpider 2D Image | 3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methyl-1,4-dihydro-3,5-pyridinedicarboxylate | C20H23Cl2NO6

3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC20H23Cl2NO6
  • Average mass444.306 Da
  • Monoisotopic mass443.090240 Da
  • ChemSpider ID110946

More details:

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

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(2,3-dichlorophenyl)-2-((2-hydroxyethoxy)methyl)-6-methyl-, 3-ethyl 5-methyl ester
3,5-Pyridinedicarboxylic acid, 4-(2,3-dichlorophenyl)-1,4-dihydro-2-[(2-hydroxyethoxy)methyl]-6-methyl-, 3-ethyl 5-methyl ester [ACD/Index Name]
3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2-[(2-hydroxyethoxy)methyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
3-Ethyl-5-methyl-4-(2,3-dichlorphenyl)-2-[(2-hydroxyethoxy)methyl]-6-methyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
4-(2,3-Dichlorophényl)-2-[(2-hydroxyéthoxy)méthyl]-6-méthyl-1,4-dihydro-3,5-pyridinedicarboxylate de 3-éthyle et de 5-méthyle [French] [ACD/IUPAC Name]
101411-53-4 [RN]
4-(2,3-dichlorophenyl)-3-(ethoxycarbonyl)-2-((2-hydroxyethoxy)methyl)-5-(methoxycarbonyl)-6-methyl-1
4-(2,3-dichlorophenyl)-3-(ethoxycarbonyl)-2-((2-hydroxyethoxy)methyl)-5-(methoxycarbonyl)-6-methyl-1,4-dihydropyridine
DEHMD

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

Density: 1.3±0.1 g/cm3
Boiling Point: 557.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 88.3±3.0 kJ/mol
Flash Point: 290.7±30.1 °C
Index of Refraction: 1.552
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1063.30
ACD/KOC (pH 5.5): 5105.66
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1063.55
ACD/KOC (pH 7.4): 5106.83
Polar Surface Area: 94 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 338.8±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-013  (Modified Grain method)
    Subcooled liquid VP: 8.04E-011 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):  78.12
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5487.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.216E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -15.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5394
   Biowin2 (Non-Linear Model)     :   0.5505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1854  (months      )
   Biowin4 (Primary Survey Model) :   3.4284  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.0554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0744
 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):  1.07E-008 Pa (8.04E-011 mm Hg)
  Log Koa (Koawin est  ): 18.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  280 
       Octanol/air (Koa) model:  4.11E+005 
   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 = 130.9715 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.980 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
   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    :  221.9
      Log Koc:  2.346 

 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 = 0.746 (BCF = 5.568)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.609E+014  hours   (6.704E+012 days)
    Half-Life from Model Lake : 1.755E+015  hours   (7.314E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       6.56e-007       0.954        1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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