ChemSpider 2D Image | 11-(Methacryloylamino)undecanoic acid | C15H27NO3

11-(Methacryloylamino)undecanoic acid

  • Molecular FormulaC15H27NO3
  • Average mass269.380 Da
  • Monoisotopic mass269.199097 Da
  • ChemSpider ID2044861

More details:

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

11-(Methacryloylamino)undecanoic acid [ACD/IUPAC Name]
11-(Methacryloylamino)undecansäure [German] [ACD/IUPAC Name]
Acide 11-(méthacryloylamino)undécanoïque [French] [ACD/IUPAC Name]
Undecanoic acid, 11-[(2-methyl-1-oxo-2-propen-1-yl)amino]- [ACD/Index Name]
[59178-93-7] [RN]
11-(2-METHYLPROP-2-ENAMIDO)UNDECANOIC ACID
11-(2-methylprop-2-enoylamino)undecanoic acid
11-(METHACRYLOYLAMINO)UNDECANOICACID
11-[(2-Methylacryloyl)amino]undecanoic acid
11-methacroylaminoundecanoic acid
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 468.2±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±6.0 kJ/mol
    Flash Point: 236.9±23.7 °C
    Index of Refraction: 1.474
    Molar Refractivity: 76.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 20.59
    ACD/KOC (pH 5.5): 180.10
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.89
    Polar Surface Area: 66 Å2
    Polarizability: 30.2±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 271.6±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-008  (Modified Grain method)
    Subcooled liquid VP: 8.98E-007 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):  8.948
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  165.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid
       Acrylamides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.962E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.983
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9021
   Biowin2 (Non-Linear Model)     :   0.9254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9143  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7255
   Biowin6 (MITI Non-Linear Model):   0.7578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4883
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00012 Pa (8.98E-007 mm Hg)
  Log Koa (Koawin est  ): 13.983
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.475 
       Mackay model           :  0.667 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0222 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.129 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): 0.571 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  551.8
      Log Koc:  2.742 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.979E+008  hours   (2.075E+007 days)
    Half-Life from Model Lake : 5.432E+009  hours   (2.263E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       7.37e-005       4.97         1000       
   Water     15.8            360          1000       
   Soil      82.7            720          1000       
   Sediment  1.55            3.24e+003    0          
     Persistence Time: 793 hr

    Click to predict properties on the Chemicalize site


    Advertisement