ChemSpider 2D Image | Palmitoyl Serinol | C19H39NO3

Palmitoyl Serinol

  • Molecular FormulaC19H39NO3
  • Average mass329.518 Da
  • Monoisotopic mass329.292999 Da
  • ChemSpider ID8038003

More details:

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

126127-31-9 [RN]
Hexadecanamide, N-[2-hydroxy-1-(hydroxymethyl)ethyl]- [ACD/Index Name]
N-(1,3-Dihydroxy-2-propanyl)hexadecanamid [German] [ACD/IUPAC Name]
N-(1,3-Dihydroxy-2-propanyl)hexadecanamide [ACD/IUPAC Name]
N-(1,3-Dihydroxy-2-propanyl)hexadécanamide [French] [ACD/IUPAC Name]
N-[2-Hydroxy-1-(hydroxymethyl)ethyl]hexadecanamide
N-Palmitoyl serinol
N-palmitoylserinol
Palmitoyl Serinol
[126127-31-9] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.0±0.1 g/cm3
Boiling Point: 525.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 92.1±6.0 kJ/mol
Flash Point: 271.9±27.3 °C
Index of Refraction: 1.475
Molar Refractivity: 96.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9904.81
ACD/KOC (pH 5.5): 25224.11
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9904.80
ACD/KOC (pH 7.4): 25224.11
Polar Surface Area: 70 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 343.5±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-013  (Modified Grain method)
    Subcooled liquid VP: 6.48E-011 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):  0.2604
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.106E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -9.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.173
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2267
   Biowin2 (Non-Linear Model)     :   0.9939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0350  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9211
   Biowin6 (MITI Non-Linear Model):   0.9369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3864
 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):  8.64E-009 Pa (6.48E-011 mm Hg)
  Log Koa (Koawin est  ): 15.173
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  347 
       Octanol/air (Koa) model:  366 
   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 =  48.0570 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.671 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    :  422.5
      Log Koc:  2.626 

 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 = 2.357 (BCF = 227.3)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.473E+008  hours   (1.447E+007 days)
    Half-Life from Model Lake : 3.789E+009  hours   (1.579E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.208           5.34         1000       
   Water     13.4            360          1000       
   Soil      59.5            720          1000       
   Sediment  26.9            3.24e+003    0          
     Persistence Time: 759 hr

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