ChemSpider 2D Image | Isopropyl 2-(4-methylphenyl)ethyl 2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate | C26H30N2O4

Isopropyl 2-(4-methylphenyl)ethyl 2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate

  • Molecular FormulaC26H30N2O4
  • Average mass434.527 Da
  • Monoisotopic mass434.220551 Da
  • ChemSpider ID114853

More details:

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

(2,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, 1-methylethyl 2-(4-methylphenyl)ethyl ester
[2,4'-Bipyridine]-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-, 1-methylethyl 2-(4-methylphenyl)ethyl ester [ACD/Index Name]
2',6'-Diméthyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate d'isopropyle et de 2-(4-méthylphényl)éthyle [French] [ACD/IUPAC Name]
Isopropyl 2-(4-methylphenyl)ethyl 2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridine-3',5'-dicarboxylate [ACD/IUPAC Name]
Isopropyl-2-(4-methylphenyl)ethyl-2',6'-dimethyl-1',4'-dihydro-2,4'-bipyridin-3',5'-dicarboxylat [German] [ACD/IUPAC Name]
122508-12-7 [RN]
3-Isopropyl-5-(4-methylphenethyl)-1,4-dihydro-2,6-dimethyl-4-(2-pyridyl)-3,5-pyridinecarboxylate
3-ISOPROPYL-5-(4-METHYLPHENETHYL)-1,4-DIHYDRO-2,6-DIMETHYL-4-(PYRIDIN-2-YL)-3,5-PYRIDINECARBOXYLATE
3-O-[2-(4-methylphenyl)ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
AK 2 38
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 586.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 122.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5562.14
ACD/KOC (pH 5.5): 16462.42
ACD/LogD (pH 7.4): 5.26
ACD/BCF (pH 7.4): 5832.85
ACD/KOC (pH 7.4): 17263.67
Polar Surface Area: 78 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 380.5±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-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):  15.24
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.57 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 :   5.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.052E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -12.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.835
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0523
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1050  (months      )
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1488
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2016
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  1.68E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0528 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.728E+005
      Log Koc:  5.571 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.879E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.662  years  
  Kb Half-Life at pH 7:      56.623  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.263 (BCF = 1834)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.417E+011  hours   (1.007E+010 days)
    Half-Life from Model Lake : 2.636E+012  hours   (1.099E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       1.9e-006        0.799        1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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