ChemSpider 2D Image | N-Hydroxyoctadecanamide | C18H37NO2

N-Hydroxyoctadecanamide

  • Molecular FormulaC18H37NO2
  • Average mass299.492 Da
  • Monoisotopic mass299.282440 Da
  • ChemSpider ID73103

More details:






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

N-Hydroxyoctadecanamid [German] [ACD/IUPAC Name]
N-Hydroxyoctadecanamide [ACD/IUPAC Name]
N-Hydroxyoctadécanamide [French] [ACD/IUPAC Name]
Octadecanamide, N-hydroxy- [ACD/Index Name]
6540-56-3 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.463
Molar Refractivity: 90.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81485.41
ACD/KOC (pH 5.5): 114003.49
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 80828.70
ACD/KOC (pH 7.4): 113084.70
Polar Surface Area: 49 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 329.1±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) =  6.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.0302
       log Kow used: 6.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.434E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.57  (KowWin est)
  Log Kaw used:  -7.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.638
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7134
   Biowin2 (Non-Linear Model)     :   0.6455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8357  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6847  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6122
   Biowin6 (MITI Non-Linear Model):   0.6837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8546
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 13.638
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  10.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.5277 E-12 cm3/molecule-sec
      Half-Life =     0.350 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.964E+005
      Log Koc:  5.293 

 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 = 2.860 (BCF = 724.4)
       log Kow used: 6.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.848E+005  hours   (2.02E+004 days)
    Half-Life from Model Lake : 5.289E+006  hours   (2.204E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.75  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       0.215           8.41         1000       
   Water     4.66            360          1000       
   Soil      34.8            720          1000       
   Sediment  60.4            3.24e+003    0          
     Persistence Time: 1.23e+003 hr




                    

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