ChemSpider 2D Image | Dimethyl 2,6-dimethyl-1,4-diphenyl-1,4-dihydro-3,5-pyridinedicarboxylate | C23H23NO4

Dimethyl 2,6-dimethyl-1,4-diphenyl-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC23H23NO4
  • Average mass377.433 Da
  • Monoisotopic mass377.162720 Da
  • ChemSpider ID876791

More details:

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

2,6-Diméthyl-1,4-diphényl-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
3,5-Dicarbomethoxy-1,4-dihydro-2,6-dimethyl-1,4-diphenylpyridine
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-1,4-diphenyl-, dimethyl ester [ACD/Index Name]
Dimethyl 1,4-dihydro-2,6-dimethyl-1,4-dipheny-3,5-pyridinedicarboxylate
Dimethyl 2,6-dimethyl-1,4-diphenyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-2,6-dimethyl-1,4-diphenyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
T6N DHJ AR& B1 CVO1 DR& EVO1 F1 [WLN]
2,6-Dimethyl-1,4-diphenyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid dimethyl ester
3,5-Dicarbomethoxy-1,4-dihydro-2,6-dimethyl-1,4 -diphenylpyridine
3,5-Dimethyl 2,6-dimethyl-1,4-diphenyl-1,4-dihydropyridine-3,5-dicarboxylate
More...

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

BAS 00404484 [DBID]
e2 [DBID]
ZINC00677372 [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: 491.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 251.1±28.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 106.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1389.79
    ACD/KOC (pH 5.5): 6184.73
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1389.79
    ACD/KOC (pH 7.4): 6184.73
    Polar Surface Area: 56 Å2
    Polarizability: 42.0±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 319.6±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) =  5.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-008  (Modified Grain method)
    Subcooled liquid VP: 4.47E-007 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):  0.2161
       log Kow used: 5.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4825 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.125E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.02  (KowWin est)
  Log Kaw used:  -8.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.429
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4143  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8127
 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):  5.96E-005 Pa (4.47E-007 mm Hg)
  Log Koa (Koawin est  ): 13.429
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0503 
       Octanol/air (Koa) model:  6.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.645 
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.8897 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.948 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): 0.723 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7158
      Log Koc:  3.855 

 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 = 3.168 (BCF = 1474)
       log Kow used: 5.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+007  hours   (4.968E+005 days)
    Half-Life from Model Lake : 1.301E+008  hours   (5.42E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.33  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.64  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       0.00182         0.979        1000       
   Water     8.24            900          1000       
   Soil      72.1            1.8e+003     1000       
   Sediment  19.7            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement