ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide | C23H37NO3

N-(2,4-Dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide

  • Molecular FormulaC23H37NO3
  • Average mass375.545 Da
  • Monoisotopic mass375.277344 Da
  • ChemSpider ID3004147

More details:

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

1,4-Dioxane-2-undecanamide, N-(2,4-dimethylphenyl)- [ACD/Index Name]
N-(2,4-Dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-11-(1,4-dioxan-2-yl)undecanamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-11-(1,4-dioxan-2-yl)undécanamide [French] [ACD/IUPAC Name]
11-[1,4]Dioxan-2-yl-undecanoic acid (2,4-dimethyl-phenyl)-amide
372084-24-7 [RN]

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

MLS000589916 [DBID]
SMR000217065 [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: 525.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 271.7±27.3 °C
    Index of Refraction: 1.518
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.72
    ACD/LogD (pH 5.5): 5.73
    ACD/BCF (pH 5.5): 13262.02
    ACD/KOC (pH 5.5): 31083.56
    ACD/LogD (pH 7.4): 5.73
    ACD/BCF (pH 7.4): 13264.28
    ACD/KOC (pH 7.4): 31088.86
    Polar Surface Area: 48 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 368.2±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) =  5.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.8E-011  (Modified Grain method)
    Subcooled liquid VP: 1.17E-008 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):  0.1249
       log Kow used: 5.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.877E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.32  (KowWin est)
  Log Kaw used:  -9.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.700
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1935
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1480  (months      )
   Biowin4 (Primary Survey Model) :   3.3548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3978
   Biowin6 (MITI Non-Linear Model):   0.1425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3368
 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):  1.56E-006 Pa (1.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.700
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5041 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3144
      Log Koc:  3.498 

 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 = 2.393 (BCF = 247.4)
       log Kow used: 5.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.112E+008  hours   (4.635E+006 days)
    Half-Life from Model Lake : 1.214E+009  hours   (5.056E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              85.54  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.82  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       0.0036          3.45         1000       
   Water     4.92            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  29.6            1.3e+004     0          
     Persistence Time: 3.85e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement