ChemSpider 2D Image | N-Vanillyloctanamide | C16H25NO3

N-Vanillyloctanamide

  • Molecular FormulaC16H25NO3
  • Average mass279.375 Da
  • Monoisotopic mass279.183441 Da
  • ChemSpider ID4475485

More details:

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

58493-47-3 [RN]
N-((4-Hydroxy-3-methoxyphenyl)methyl)octanamide
N-(4-Hydroxy-3-methoxybenzyl)octanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)octanamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)octanamide [French] [ACD/IUPAC Name]
N-Vanillyl octanamide
N-Vanillyloctanamide
Octanamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-
Octanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]
caprylic acid vanillylamide
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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: 482.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 245.7±25.9 °C
Index of Refraction: 1.516
Molar Refractivity: 80.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 201.11
ACD/KOC (pH 5.5): 1550.24
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 200.23
ACD/KOC (pH 7.4): 1543.49
Polar Surface Area: 59 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 266.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-007 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):  24.41
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.238E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1808
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8242  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0360  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5333
   Biowin6 (MITI Non-Linear Model):   0.5022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0876
 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):  1.43E-005 Pa (1.07E-007 mm Hg)
  Log Koa (Koawin est  ): 14.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.21 
       Octanol/air (Koa) model:  179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.884 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9820 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.214 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.914 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.534E+004
      Log Koc:  4.186 

 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 = 1.843 (BCF = 69.7)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+010  hours   (6.104E+008 days)
    Half-Life from Model Lake : 1.598E+011  hours   (6.659E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       1.33e-005       4.43         1000       
   Water     16.4            360          1000       
   Soil      83.1            720          1000       
   Sediment  0.487           3.24e+003    0          
     Persistence Time: 781 hr

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