ChemSpider 2D Image | 11-(Methacryloylamino)-N-(2-phenylethyl)undecanamide | C23H36N2O2

11-(Methacryloylamino)-N-(2-phenylethyl)undecanamide

  • Molecular FormulaC23H36N2O2
  • Average mass372.544 Da
  • Monoisotopic mass372.277679 Da
  • ChemSpider ID3026940

More details:

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

11-(Methacryloylamino)-N-(2-phenylethyl)undecanamid [German] [ACD/IUPAC Name]
11-(Methacryloylamino)-N-(2-phenylethyl)undecanamide [ACD/IUPAC Name]
11-(Méthacryloylamino)-N-(2-phényléthyl)undécanamide [French] [ACD/IUPAC Name]
Undecanamide, 11-[(2-methyl-1-oxo-2-propen-1-yl)amino]-N-(2-phenylethyl)- [ACD/Index Name]
11-(2-methylprop-2-enamido)-N-(2-phenylethyl)undecanamide
2-methyl-N-[11-oxo-11-(phenethylamino)undecyl]acrylamide
866137-27-1 [RN]
MFCD03305830 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 601.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.5±3.0 kJ/mol
    Flash Point: 178.3±29.4 °C
    Index of Refraction: 1.507
    Molar Refractivity: 112.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 15
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1592.42
    ACD/KOC (pH 5.5): 6817.58
    ACD/LogD (pH 7.4): 4.52
    ACD/BCF (pH 7.4): 1592.42
    ACD/KOC (pH 7.4): 6817.60
    Polar Surface Area: 58 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 376.6±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) =  5.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-012  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  0.1356
       log Kow used: 5.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.30  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1732
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2146  (months      )
   Biowin4 (Primary Survey Model) :   3.6575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3988
   Biowin6 (MITI Non-Linear Model):   0.2349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6212
 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):  5.2E-008 Pa (3.9E-010 mm Hg)
  Log Koa (Koawin est  ): 14.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  57.7 
       Octanol/air (Koa) model:  81.5 
   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 =  59.7736 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  5.175E+005
      Log Koc:  5.714 

 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 = 2.378 (BCF = 238.7)
       log Kow used: 5.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.688E+007  hours   (3.203E+006 days)
    Half-Life from Model Lake : 8.387E+008  hours   (3.494E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.18  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.45  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       0.0414          3.65         1000       
   Water     6.12            1.44e+003    1000       
   Soil      58.5            2.88e+003    1000       
   Sediment  35.3            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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