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ChemSpider 2D Image | 2-(2-Pyridinyl)ethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydro-3-pyridinecarboxylate | C28H26ClN3O3

2-(2-Pyridinyl)ethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID151603

More details:

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

2-(2-Pyridinyl)ethyl 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-5-[(phenylamino)carbonyl]-3-pyridinecarboxylate
2-(2-Pyridinyl)ethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
2-(2-Pyridinyl)ethyl-4-(2-chlorphenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-5-[(phenylamino)carbonyl]-, 2-(2-pyridinyl)ethyl ester [ACD/Index Name]
4-(2-Chlorophényl)-2,6-diméthyl-5-(phénylcarbamoyl)-1,4-dihydro-3-pyridinecarboxylate de 2-(2-pyridinyl)éthyle [French] [ACD/IUPAC Name]
59946-73-5 [RN]
2-(PYRIDIN-2-YL)ETHYL 4-(2-CHLOROPHENYL)-1,4-DIHYDRO-2,6-DIMETHYL-5-((PHENYLAMINO)CARBONYL)-3-PYRIDINECARBOXYLATE
2-pyridin-2-ylethyl 4-(2-chlorophenyl)-2,6-dimethyl-5-(phenylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
3-Pyridinecarboxylic acid, 4-(2-chlorophenyl)-1,4-dihydro-2,6-dimethyl-5-((phenylamino)carbonyl)-, 2-(2-pyridinyl)ethyl ester

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

YC 170 [DBID]
C13760 [DBID]
YC-170 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.5±3.0 kJ/mol
Flash Point: 363.9±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 136.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3634.14
ACD/KOC (pH 5.5): 11432.39
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4691.98
ACD/KOC (pH 7.4): 14760.17
Polar Surface Area: 80 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 383.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  663.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  288.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-015  (Modified Grain method)
    Subcooled liquid VP: 1.57E-012 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):  0.8103
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.78E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -17.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.617
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9538
   Biowin2 (Non-Linear Model)     :   0.9630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6828  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1717
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  2.09E-010 Pa (1.57E-012 mm Hg)
  Log Koa (Koawin est  ): 22.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E+004 
       Octanol/air (Koa) model:  1.02E+010 
   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 = 159.6269 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.804 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    :  3.102E+006
      Log Koc:  6.492 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.410E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.114  years  
  Kb Half-Life at pH 7:      91.136  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.198 (BCF = 1578)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.78E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.908E+016  hours   (7.948E+014 days)
    Half-Life from Model Lake : 2.081E+017  hours   (8.671E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       1.15e-007       0.862        1000       
   Water     2.8             4.32e+003    1000       
   Soil      81.7            8.64e+003    1000       
   Sediment  15.5            3.89e+004    0          
     Persistence Time: 9.63e+003 hr

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