ChemSpider 2D Image | Palmitic diethanolamide | C20H41NO3

Palmitic diethanolamide

  • Molecular FormulaC20H41NO3
  • Average mass343.544 Da
  • Monoisotopic mass343.308655 Da
  • ChemSpider ID74046

More details:

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

231-427-2 [EINECS]
268-934-3 [EINECS]
68155-06-6 [RN]
Hexadecanamide, N,N-bis(2-hydroxyethyl)- [ACD/Index Name]
N,N-Bis(2-hydroxyethyl)hexadecanamid [German] [ACD/IUPAC Name]
N,N-Bis(2-hydroxyethyl)hexadecanamide [ACD/IUPAC Name]
N,N-Bis(2-hydroxyéthyl)hexadécanamide [French] [ACD/IUPAC Name]
Palmitic acid diethanolamide

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

SZ3923Q89F [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.0±0.1 g/cm3
    Boiling Point: 492.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±6.0 kJ/mol
    Flash Point: 251.7±24.6 °C
    Index of Refraction: 1.479
    Molar Refractivity: 101.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 18
    #Rule of 5 Violations: 1
    ACD/LogP: 6.06
    ACD/LogD (pH 5.5): 5.77
    ACD/BCF (pH 5.5): 14195.01
    ACD/KOC (pH 5.5): 32635.23
    ACD/LogD (pH 7.4): 5.77
    ACD/BCF (pH 7.4): 14195.01
    ACD/KOC (pH 7.4): 32635.23
    Polar Surface Area: 61 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 38.5±3.0 dyne/cm
    Molar Volume: 358.1±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) =  4.85
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  477.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  187.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.37E-012  (Modified Grain method)
        Subcooled liquid VP: 3.19E-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):  0.4892
           log Kow used: 4.85 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5.2696 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.71E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.886E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.85  (KowWin est)
      Log Kaw used:  -9.562  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.412
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2200
       Biowin2 (Non-Linear Model)     :   0.9926
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.0040  (weeks       )
       Biowin4 (Primary Survey Model) :   4.0855  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   1.0289
       Biowin6 (MITI Non-Linear Model):   0.9628
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.6043
     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):  4.25E-008 Pa (3.19E-010 mm Hg)
      Log Koa (Koawin est  ): 14.412
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  70.5 
           Octanol/air (Koa) model:  63.4 
       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 =  54.9437 E-12 cm3/molecule-sec
          Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.336 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  597.7
          Log Koc:  2.776 
     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 = 2.034 (BCF = 108.2)
           log Kow used: 4.85 (estimated)
     Volatilization from Water:
        Henry LC:  6.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.617E+008  hours   (6.739E+006 days)
        Half-Life from Model Lake : 1.764E+009  hours   (7.351E+007 days)
     Removal In Wastewater Treatment:
        Total removal:              72.39  percent
        Total biodegradation:        0.64  percent
        Total sludge adsorption:    71.75  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       0.164           4.67         1000       
       Water     16.1            360          1000       
       Soil      70.4            720          1000       
       Sediment  13.3            3.24e+003    0          
         Persistence Time: 695 hr

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