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]
N,N-Bis(2-hydroxyethyl)palmitamide
Palmitic diethanolamide
Amides, C12-18, N,N-bis(hydroxyethyl)
More...

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

SZ3923Q89F [DBID]
UNII:SZ3923Q89F [DBID]
UNII-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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