ChemSpider 2D Image | 5-Benzyl 3-ethyl (4S)-2-methyl-6-phenyl-4-(phenylethynyl)-1,4-dihydro-3,5-pyridinedicarboxylate | C31H27NO4

5-Benzyl 3-ethyl (4S)-2-methyl-6-phenyl-4-(phenylethynyl)-1,4-dihydro-3,5-pyridinedicarboxylate

  • Molecular FormulaC31H27NO4
  • Average mass477.550 Da
  • Monoisotopic mass477.194000 Da
  • ChemSpider ID8203587

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4S)-2-Méthyl-6-phényl-4-(phényléthynyl)-1,4-dihydro-3,5-pyridinedicarboxylate de 5-benzyle et de 3-éthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2-methyl-6-phenyl-4-(2-phenylethynyl)-, 3-ethyl 5-(phenylmethyl) ester, (4S)- [ACD/Index Name]
5-Benzyl 3-ethyl (4S)-2-methyl-6-phenyl-4-(phenylethynyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
5-Benzyl-3-ethyl-(4S)-2-methyl-6-phenyl-4-(phenylethinyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 643.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.9±3.0 kJ/mol
Flash Point: 342.7±31.5 °C
Index of Refraction: 1.639
Molar Refractivity: 138.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.16
ACD/LogD (pH 5.5): 6.49
ACD/BCF (pH 5.5): 50683.25
ACD/KOC (pH 5.5): 81154.16
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 50688.65
ACD/KOC (pH 7.4): 81162.81
Polar Surface Area: 65 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 385.2±5.0 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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-013  (Modified Grain method)
    Subcooled liquid VP: 1.9E-010 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):  0.03734
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019421 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 :   7.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -12.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4066
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5147  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1424
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4791
 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):  2.53E-008 Pa (1.9E-010 mm Hg)
  Log Koa (Koawin est  ): 18.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  1.82E+006 
   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 = 149.1303 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.079748 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.305 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    :  8.459E+006
      Log Koc:  6.927 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.499E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.584  years  
  Kb Half-Life at pH 7:      25.841  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.200 (BCF = 1.584e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.695E+011  hours   (7.061E+009 days)
    Half-Life from Model Lake : 1.849E+012  hours   (7.703E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.000217        0.742        1000       
   Water     2.41            900          1000       
   Soil      44.1            1.8e+003     1000       
   Sediment  53.5            8.1e+003     0          
     Persistence Time: 3.69e+003 hr

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