ChemSpider 2D Image | Methyl (5E)-5-[3-{[benzyl(methyl)amino]methyl}-1,2,4-oxadiazol-5(2H)-ylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-3-pyridinecarboxylate | C26H27N5O5

Methyl (5E)-5-[3-{[benzyl(methyl)amino]methyl}-1,2,4-oxadiazol-5(2H)-ylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC26H27N5O5
  • Average mass489.523 Da
  • Monoisotopic mass489.201233 Da
  • ChemSpider ID4589226
  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-5-[3-{[Benzyl(méthyl)amino]méthyl}-1,2,4-oxadiazol-5(2H)-ylidène]-2,6-diméthyl-4-(3-nitrophényl)-4,5-dihydro-3-pyridinecarboxylate de méthyle [French] [ACD/IUPAC Name]
3-Pyridinecarboxylic acid, 4,5-dihydro-2,6-dimethyl-5-[3-[[methyl(phenylmethyl)amino]methyl]-1,2,4-oxadiazol-5(2H)-ylidene]-4-(3-nitrophenyl)-, methyl ester, (5E)- [ACD/Index Name]
Methyl (5E)-5-[3-{[benzyl(methyl)amino]methyl}-1,2,4-oxadiazol-5(2H)-ylidene]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Methyl-(5E)-5-[3-{[benzyl(methyl)amino]methyl}-1,2,4-oxadiazol-5(2H)-yliden]-2,6-dimethyl-4-(3-nitrophenyl)-4,5-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
103898-38-0 [RN]
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(3-((methyl(phenylemthyl)amino)methyl)-1,2,4-oxadiazol-5-yl)-4-(3-nitrophenyl)-, methyl ester
3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(3-((methyl(phenylmethyl)amino)methyl)-1,2,4-oxadiazol-5-yl)-4-(3-nitrophenyl)-, methyl ester
Methyl 1,4-dihydro-2,6-dimethyl-3-(3-N-benzyl-N-methylaminomethyl-1,2,4-oxadiazolyl-5-yl)-4-(3-nitrophenyl)pyridine-5-carboxylate

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

SM 6586 [DBID]
SM-6586 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.3±32.9 °C
Index of Refraction: 1.635
Molar Refractivity: 133.8±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 12.33
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 14.66
Polar Surface Area: 121 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 373.6±7.0 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) =  6.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-016  (Modified Grain method)
    Subcooled liquid VP: 3.07E-013 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):  0.0008835
       log Kow used: 6.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.54  (KowWin est)
  Log Kaw used:  -14.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.569
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3611
   Biowin2 (Non-Linear Model)     :   0.0981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7803  (months      )
   Biowin4 (Primary Survey Model) :   2.9104  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6133
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3027
 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):  4.09E-011 Pa (3.07E-013 mm Hg)
  Log Koa (Koawin est  ): 20.569
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33E+004 
       Octanol/air (Koa) model:  9.1E+007 
   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 = 246.4452 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.521 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  2.36E+007
      Log Koc:  7.373 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.069E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.614  years  
  Kb Half-Life at pH 7:     106.143  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.336 (BCF = 2.169e+004)
       log Kow used: 6.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.657E+012  hours   (2.357E+011 days)
    Half-Life from Model Lake : 6.171E+013  hours   (2.571E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              93.49  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.71  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       0.00247         0.787        1000       
   Water     1.66            1.44e+003    1000       
   Soil      41.1            2.88e+003    1000       
   Sediment  57.2            1.3e+004     0          
     Persistence Time: 5.33e+003 hr


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