ChemSpider 2D Image | 2,6-Dimethyl-3,5-dicarbomethoxy-4-(4-methylphenyl)-1,4-dihydropyridine | C18H21NO4

2,6-Dimethyl-3,5-dicarbomethoxy-4-(4-methylphenyl)-1,4-dihydropyridine

  • Molecular FormulaC18H21NO4
  • Average mass315.364 Da
  • Monoisotopic mass315.147064 Da
  • ChemSpider ID634055

More details:






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

2,6-Dimethyl-3,5-dicarbomethoxy-4-(4-methylphenyl)-1,4-dihydropyridine
2,6-Diméthyl-4-(4-méthylphényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-, dimethyl ester [ACD/Index Name]
73257-48-4 [RN]
Dimethyl 2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-2,6-dimethyl-4-(4-methylphenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00610976 [MDL number]
1,4-dihydro-2,6-dimethyl-4-(4-methylphenyl)-3,5-pyridinedicarboxylic acid dimethyl ester
2,6-Dimethyl-4-p-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 440.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 220.4±28.7 °C
Index of Refraction: 1.535
Molar Refractivity: 86.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 458.27
ACD/KOC (pH 5.5): 2792.67
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 459.78
ACD/KOC (pH 7.4): 2801.88
Polar Surface Area: 65 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 276.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-007  (Modified Grain method)
    Subcooled liquid VP: 1.05E-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):  177.9
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1043.7 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 :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2089
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7569  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5609
   Biowin6 (MITI Non-Linear Model):   0.3009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2039
 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):  0.0014 Pa (1.05E-005 mm Hg)
  Log Koa (Koawin est  ): 12.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00214 
       Octanol/air (Koa) model:  0.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0718 
       Mackay model           :  0.146 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.1087 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.087 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): 0.109 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1762
      Log Koc:  3.246 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.786 (BCF = 61.04)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.097E+007  hours   (2.124E+006 days)
    Half-Life from Model Lake :  5.56E+008  hours   (2.317E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       0.000167        0.816        1000       
   Water     12.2            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.468           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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