ChemSpider 2D Image | N-hexadecyl-D-gluconamide | C22H45NO6

N-hexadecyl-D-gluconamide

  • Molecular FormulaC22H45NO6
  • Average mass419.596 Da
  • Monoisotopic mass419.324677 Da
  • ChemSpider ID79040

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(2R,3S,4R,5R)-N-Hexadecyl-2,3,4,5,6-pentahydroxyhexanamid [German] [ACD/IUPAC Name]
(2R,3S,4R,5R)-N-Hexadecyl-2,3,4,5,6-pentahydroxyhexanamide [ACD/IUPAC Name]
(2R,3S,4R,5R)-N-Hexadécyl-2,3,4,5,6-pentahydroxyhexanamide [French] [ACD/IUPAC Name]
18375-65-0 [RN]
242-258-9 [EINECS]
N-hexadecyl-D-gluconamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.6±6.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.507
Molar Refractivity: 115.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 618.26
ACD/KOC (pH 5.5): 3463.55
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 618.25
ACD/KOC (pH 7.4): 3463.49
Polar Surface Area: 130 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 386.7±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-018  (Modified Grain method)
    Subcooled liquid VP: 9.53E-016 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):  0.3991
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.490E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.41  (KowWin est)
  Log Kaw used:  -10.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6600
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3159  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3641  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9845
   Biowin6 (MITI Non-Linear Model):   0.9433
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2872
 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):  1.27E-013 Pa (9.53E-016 mm Hg)
  Log Koa (Koawin est  ): 14.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.36E+007 
       Octanol/air (Koa) model:  104 
   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 =  93.9973 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.365 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    :  1.167E+004
      Log Koc:  4.067 

 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 = 1.693 (BCF = 49.3)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.049E+008  hours   (3.354E+007 days)
    Half-Life from Model Lake : 8.781E+009  hours   (3.659E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              51.22  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    50.73  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       0.365           2.73         1000       
   Water     24.6            208          1000       
   Soil      70.2            416          1000       
   Sediment  4.84            1.87e+003    0          
     Persistence Time: 311 hr

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