ChemSpider 2D Image | (2E,4E)-5-(4-Methoxyphenyl)-N-[(2R)-5-(3-pyridinyl)-2-pentanyl]-2,4-decadienamide | C27H36N2O2

(2E,4E)-5-(4-Methoxyphenyl)-N-[(2R)-5-(3-pyridinyl)-2-pentanyl]-2,4-decadienamide

  • Molecular FormulaC27H36N2O2
  • Average mass420.587 Da
  • Monoisotopic mass420.277679 Da
  • ChemSpider ID4943495

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2E,4E)-5-(4-Methoxyphenyl)-N-[(2R)-5-(3-pyridinyl)-2-pentanyl]-2,4-decadienamid [German] [ACD/IUPAC Name]
(2E,4E)-5-(4-Methoxyphenyl)-N-[(2R)-5-(3-pyridinyl)-2-pentanyl]-2,4-decadienamide [ACD/IUPAC Name]
(2E,4E)-5-(4-Méthoxyphényl)-N-[(2R)-5-(3-pyridinyl)-2-pentanyl]-2,4-décadiénamide [French] [ACD/IUPAC Name]
120555-31-9 [RN]
2,4-Decadienamide, 5-(4-methoxyphenyl)-N-[(1R)-1-methyl-4-(3-pyridinyl)butyl]-, (2E,4E)- [ACD/Index Name]
(2E,4E)-5-(4-Methoxy-phenyl)-deca-2,4-dienoic acid ((R)-1-methyl-4-pyridin-3-yl-butyl)-amide
(2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-(pyridin-3-yl)pentan-2-yl]deca-2,4-dienamide
(2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin-3-ylpentan-2-yl]deca-2,4-dienamide
(R-(E,E))-5-(4-Methoxyphenyl)-N-(1-methyl-4-(3-pyridinyl)butyl)-2,4-decadienamide
2,4-Decadienamide, 5-(4-methoxyphenyl)-N-(1-methyl-4-(3-pyridinyl)butyl)-, (R-(E,E))-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7G3UI0W9Y5 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 627.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.8±3.0 kJ/mol
    Flash Point: 333.1±31.5 °C
    Index of Refraction: 1.544
    Molar Refractivity: 129.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 4711.11
    ACD/KOC (pH 5.5): 12104.44
    ACD/LogD (pH 7.4): 5.54
    ACD/BCF (pH 7.4): 9476.31
    ACD/KOC (pH 7.4): 24347.86
    Polar Surface Area: 51 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 409.7±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) =  7.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-012  (Modified Grain method)
    Subcooled liquid VP: 5.3E-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):  0.04272
       log Kow used: 7.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07465 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.915E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.06  (KowWin est)
  Log Kaw used:  -11.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8979
   Biowin2 (Non-Linear Model)     :   0.9404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1667  (months      )
   Biowin4 (Primary Survey Model) :   3.7053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0249
   Biowin6 (MITI Non-Linear Model):   0.0120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5849
 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):  7.07E-008 Pa (5.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.5 
       Octanol/air (Koa) model:  9.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.1828 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.134 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  1.211E+007
      Log Koc:  7.083 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.231 (BCF = 1702)
       log Kow used: 7.06 (estimated)

 Volatilization from Water:
    Henry LC:  6.92E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.735E+010  hours   (7.23E+008 days)
    Half-Life from Model Lake : 1.893E+011  hours   (7.887E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.000379        0.365        1000       
   Water     1.3             1.44e+003    1000       
   Soil      41.7            2.88e+003    1000       
   Sediment  57              1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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