ChemSpider 2D Image | N-Hexadecyl-2-hydroxypropanamide | C19H39NO2

N-Hexadecyl-2-hydroxypropanamide

  • Molecular FormulaC19H39NO2
  • Average mass313.518 Da
  • Monoisotopic mass313.298065 Da
  • ChemSpider ID191002

More details:

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

5323-53-5 [RN]
N-Hexadecyl-2-hydroxypropanamid [German] [ACD/IUPAC Name]
N-Hexadecyl-2-hydroxypropanamide [ACD/IUPAC Name]
N-Hexadécyl-2-hydroxypropanamide [French] [ACD/IUPAC Name]
Propanamide, N-hexadecyl-2-hydroxy- [ACD/Index Name]

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

NSC2776 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 459.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.0±6.0 kJ/mol
Flash Point: 231.7±24.0 °C
Index of Refraction: 1.462
Molar Refractivity: 95.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.52
ACD/BCF (pH 5.5): 53409.82
ACD/KOC (pH 5.5): 84258.34
ACD/LogD (pH 7.4): 6.52
ACD/BCF (pH 7.4): 53409.76
ACD/KOC (pH 7.4): 84258.25
Polar Surface Area: 49 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 346.0±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) =  5.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-009 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):  0.1613
       log Kow used: 5.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  70 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0315 mg/L
    Wat Sol (Exper. database match) =  70.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.529E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.62  (KowWin est)
  Log Kaw used:  -4.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0756
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9104  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9993  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7586
   Biowin6 (MITI Non-Linear Model):   0.8514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1481
 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):  7.19E-007 Pa (5.39E-009 mm Hg)
  Log Koa (Koawin est  ): 10.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  0.00701 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.359 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.6588 E-12 cm3/molecule-sec
      Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7044
      Log Koc:  3.848 

 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 = 2.630 (BCF = 426.4)
       log Kow used: 5.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2906  hours   (121.1 days)
    Half-Life from Model Lake : 3.185E+004  hours   (1327 days)

 Removal In Wastewater Treatment:
    Total removal:              89.62  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.86  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       0.286           7.2          1000       
   Water     10.3            360          1000       
   Soil      48.5            720          1000       
   Sediment  40.9            3.24e+003    0          
     Persistence Time: 856 hr

Click to predict properties on the Chemicalize site


Advertisement