ChemSpider 2D Image | Amides, C12-18, N-(hydroxyethyl) | C17H35NO2

Amides, C12-18, N-(hydroxyethyl)

  • Molecular FormulaC17H35NO2
  • Average mass285.465 Da
  • Monoisotopic mass285.266785 Da
  • ChemSpider ID13538073

More details:






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

72623-73-5 [RN]
Amides, C12-18, N-(hydroxyethyl)
N-(2-Hydroxyethyl)pentadecanamid [German] [ACD/IUPAC Name]
N-(2-Hydroxyethyl)pentadecanamide [ACD/IUPAC Name]
N-(2-Hydroxyéthyl)pentadécanamide [French] [ACD/IUPAC Name]
Pentadecanamide, N-(2-hydroxyethyl)- [ACD/Index Name]
N-(2-hydroxyethyl)-pentadecanamide
Pentadecanoyl Ethanolamide
Pentadecanoyl Ethanolamide|N-(2-hydroxyethyl)-pentadecanamide
PENTADECANOYL-EA

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

Density: 0.9±0.1 g/cm3
Boiling Point: 449.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 81.6±6.0 kJ/mol
Flash Point: 225.3±24.0 °C
Index of Refraction: 1.462
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11440.17
ACD/KOC (pH 5.5): 27964.99
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11440.17
ACD/KOC (pH 7.4): 27964.99
Polar Surface Area: 49 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 312.6±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-008 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):  1.404
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -8.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0889
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9724  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8923
   Biowin6 (MITI Non-Linear Model):   0.9332
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3935
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 13.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  6.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1596 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.651 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2420
      Log Koc:  3.384 

 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 = 1.930 (BCF = 85.13)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.74E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.087E+007  hours   (8.696E+005 days)
    Half-Life from Model Lake : 2.277E+008  hours   (9.486E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              66.44  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.84  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       0.055           7.3          1000       
   Water     14.7            360          1000       
   Soil      76.3            720          1000       
   Sediment  8.93            3.24e+003    0          
     Persistence Time: 805 hr




                    

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