ChemSpider 2D Image | 3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate | C20H23ClN2O5

3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate

  • Molecular FormulaC20H23ClN2O5
  • Average mass406.860 Da
  • Monoisotopic mass406.129547 Da
  • ChemSpider ID19120916

More details:

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

113994-41-5 [RN]
2-[(2-Aminoéthoxy)méthyl]-4-(2-chlorophényl)-6-méthyl-3,5-pyridinedicarboxylate de 3-éthyle et de 5-méthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-, 3-ethyl 5-methyl ester [ACD/Index Name]
3-Ethyl 5-methyl 2-((2-aminoethoxy)methyl)-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
3-Ethyl 5-methyl 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
3-Ethyl 5-Methyl 2-[(2-Aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methylpyridine-3,5-dicarboxylate
3-Ethyl-5-methyl-2-[(2-aminoethoxy)methyl]-4-(2-chlorphenyl)-6-methyl-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
2-?[(2-?aminoethoxy)?methyl]?-?4-?(2-?chlorophenyl)?-?6-?methyl-3,?5-?Pyridinedicarboxylic acid?, 3-?ethyl 5-?methyl ester
2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-3,5-pyridinedicarboxylic acid 3-ethyl 5-methyl ester
3,5-Pyridinedicarboxylicacid, 2-[(2-aminoethoxy)methyl]-4-(2-chlorophenyl)-6-methyl-, 3-ethyl 5-methylester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

38Q8451QLU [DBID]
UNII:38Q8451QLU [DBID]
UNII-38Q8451QLU [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 517.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 267.0±30.1 °C
    Index of Refraction: 1.562
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 0.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.88
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 8.85
    ACD/KOC (pH 7.4): 83.28
    Polar Surface Area: 101 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 327.8±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):  491.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.92E-010  (Modified Grain method)
    Subcooled liquid VP: 4.45E-008 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):  133.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5043.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-017  atm-m3/mole
   Group Method:   3.70E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -14.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4264
   Biowin2 (Non-Linear Model)     :   0.4985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1006  (months      )
   Biowin4 (Primary Survey Model) :   3.4996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3643
   Biowin6 (MITI Non-Linear Model):   0.0320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4966
 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):  5.93E-006 Pa (4.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  7.33E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.948 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.4303 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5907
      Log Koc:  3.771 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.773E-002  L/mol-sec
  Kb Half-Life at pH 8:     103.199  days   
  Kb Half-Life at pH 7:       2.825  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.397 (BCF = 24.96)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.192E+015  hours   (1.33E+014 days)
    Half-Life from Model Lake : 3.482E+016  hours   (1.451E+015 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       5.52e-011       3.81         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

    Click to predict properties on the Chemicalize site


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