ChemSpider 2D Image | 6432 | C28H38N2O6

6432

  • Molecular FormulaC28H38N2O6
  • Average mass498.611 Da
  • Monoisotopic mass498.272980 Da
  • ChemSpider ID4940830
  • Double-bond stereo - Double-bond stereo


More details:






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

108687-08-7 [RN]
2-[(Diméthylamino)méthyl]-6-méthyl-4-(2-{(1E)-3-[(2-méthyl-2-propanyl)oxy]-3-oxo-1-propén-1-yl}phényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 2-((dimethylamino)methyl)-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-6-methyl-, diethyl ester, (E)-
3,5-Pyridinedicarboxylic acid, 2-[(dimethylamino)methyl]-4-[2-[(1E)-3-(1,1-dimethylethoxy)-3-oxo-1-propen-1-yl]phenyl]-1,4-dihydro-6-methyl-, diethyl ester [ACD/Index Name]
6432
Diethyl (E)-2-((dimethylamino)methyl)-4-(2-(3-(1,1-dimethylethoxy)-3-oxo-1-propenyl)phenyl)-1,4-dihydro-6-methyl-3,5-pyridinedicarboxylate
Diethyl 2-[(dimethylamino)methyl]-6-methyl-4-(2-{(1E)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl-2-[(dimethylamino)methyl]-6-methyl-4-(2-{(1E)-3-[(2-methyl-2-propanyl)oxy]-3-oxo-1-propen-1-yl}phenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
teludipine
UNII:Z9OJ72BM3O
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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: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 139.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 2.03
ACD/BCF (pH 5.5): 3.72
ACD/KOC (pH 5.5): 11.81
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 11.68
ACD/KOC (pH 7.4): 37.08
Polar Surface Area: 94 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 445.3±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-011  (Modified Grain method)
    Subcooled liquid VP: 2.43E-009 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):  0.8859
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.195 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 :   2.91E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -14.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8520
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0006  (months      )
   Biowin4 (Primary Survey Model) :   3.3485  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4630
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0489
 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):  3.24E-007 Pa (2.43E-009 mm Hg)
  Log Koa (Koawin est  ): 19.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26 
       Octanol/air (Koa) model:  8.22E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.4061 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 219.0661 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.593 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.586 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    22.093750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    23.143749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.245 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.188 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.405E+006
      Log Koc:  6.148 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.231E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.668  years  
  Kb Half-Life at pH 7:      26.684  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.838 (BCF = 689.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.493E+013  hours   (1.872E+012 days)
    Half-Life from Model Lake : 4.901E+014  hours   (2.042E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       7.09e-008       0.607        1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr




                    

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