ChemSpider 2D Image | N-(4-Ethoxyphenyl)undecanamide | C19H31NO2

N-(4-Ethoxyphenyl)undecanamide

  • Molecular FormulaC19H31NO2
  • Average mass305.455 Da
  • Monoisotopic mass305.235474 Da
  • ChemSpider ID4199049

More details:

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

N-(4-Ethoxyphenyl)undecanamid [German] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)undecanamide [ACD/IUPAC Name]
N-(4-Éthoxyphényl)undécanamide [French] [ACD/IUPAC Name]
Undecanamide, N-(4-ethoxyphenyl)- [ACD/Index Name]
549495-26-3 [RN]
AC1NN2EE
AGN-PC-0LL87P
AKOS003848029
MCULE-8883048588
MolPort-002-826-116
More...

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

AN-652/11992523 [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: 462.8±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.4±3.0 kJ/mol
    Flash Point: 233.7±24.0 °C
    Index of Refraction: 1.512
    Molar Refractivity: 93.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 6.41
    ACD/LogD (pH 5.5): 6.13
    ACD/BCF (pH 5.5): 26863.91
    ACD/KOC (pH 5.5): 51519.80
    ACD/LogD (pH 7.4): 6.13
    ACD/BCF (pH 7.4): 26866.09
    ACD/KOC (pH 7.4): 51523.98
    Polar Surface Area: 38 Å2
    Polarizability: 37.1±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 311.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  0.07161
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.036E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -6.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.685
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0526
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7101  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6531
   Biowin6 (MITI Non-Linear Model):   0.6748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1525
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 12.685
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  1.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.5590 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.294E+004
      Log Koc:  4.112 

 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 = 2.491 (BCF = 309.4)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+005  hours   (6866 days)
    Half-Life from Model Lake : 1.798E+006  hours   (7.491E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0404          7.88         1000       
   Water     3.22            900          1000       
   Soil      43.4            1.8e+003     1000       
   Sediment  53.4            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement