Diethyl 1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

Molecular FormulaC₂₂H₂₃NO₄S
Average mass397.487 Da
Monoisotopic mass397.134766 Da
ChemSpider ID546112

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Names and Synonyms
Database ID(s)

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

1-(4-Méthylphényl)-4-(2-thiényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]

3,5-Pyridinedicarboxylic acid, 1,4-dihydro-1-(4-methylphenyl)-4-(2-thienyl)-, diethyl ester [ACD/Index Name]

4-Thiophen-2-yl-1-p-tolyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid diethyl ester

Diethyl 1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]

Diethyl 1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydropyridine-3,5-dicarboxylate

Diethyl-1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]

diethyl 1-(4-methylphenyl)-4-(thiophen-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate

DIETHYL 1-(4-METHYLPHENYL)-4-THIOPHEN-2-YL-4H-PYRIDINE-3,5-DICARBOXYLATE

ethyl 5-(ethoxycarbonyl)-1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydropyridine-3-carboxylate

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

A2404/0101833 [DBID]

AG-205/15158014 [DBID]

ChemDiv3_002439 [DBID]

EU-0074610 [DBID]

ZINC00710676 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  3031 (estimated with error: 89) NIST Spectra mainlib_278344

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

Density:	1.2±0.1 g/cm³
Boiling Point:	526.4±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization:	80.1±3.0 kJ/mol
Flash Point:	272.1±30.1 °C
Index of Refraction:	1.592
Molar Refractivity:	109.1±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.70
ACD/LogD (pH 5.5):	4.50
ACD/BCF (pH 5.5):	1536.96
ACD/KOC (pH 5.5):	6646.78
ACD/LogD (pH 7.4):	4.50
ACD/BCF (pH 7.4):	1536.96
ACD/KOC (pH 7.4):	6646.78
Polar Surface Area:	84 Å²
Polarizability:	43.2±0.5 10^-24cm³
Surface Tension:	49.4±3.0 dyne/cm
Molar Volume:	322.4±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-009  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.09845
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -8.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8107
   Biowin2 (Non-Linear Model)     :   0.9885
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1967  (months      )
   Biowin4 (Primary Survey Model) :   3.3071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3335
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2704
 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):  1.97E-005 Pa (1.48E-007 mm Hg)
  Log Koa (Koawin est  ): 14.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.152 
       Octanol/air (Koa) model:  27.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.846 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7279 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.610 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.885 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.522E+004
      Log Koc:  4.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.365 (BCF = 2317)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.847E+007  hours   (1.186E+006 days)
    Half-Life from Model Lake : 3.106E+008  hours   (1.294E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       0.00117         2.54         1000       
   Water     5.04            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

Click to predict properties on the Chemicalize site

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Diethyl 1-(4-methylphenyl)-4-(2-thienyl)-1,4-dihydro-3,5-pyridinedicarboxylate

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