ChemSpider 2D Image | N-(4-Hydroxy-3-methoxybenzyl)octadecanamide | C26H45NO3

N-(4-Hydroxy-3-methoxybenzyl)octadecanamide

  • Molecular FormulaC26H45NO3
  • Average mass419.640 Da
  • Monoisotopic mass419.339935 Da
  • ChemSpider ID2290373

More details:

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

58493-50-8 [RN]
N-(4-Hydroxy-3-methoxybenzyl)octadecanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)octadecanamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)octadécanamide [French] [ACD/IUPAC Name]
N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]OCTADECANAMIDE
Octadecanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]
[58493-50-8] [RN]
3-13-00-02192 [Beilstein]
95548-23-5 [RN]
MFCD01755188
More...

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

BRN 3456035 [DBID]
BRN 3466619 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 586.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.8±3.0 kJ/mol
    Flash Point: 308.3±27.3 °C
    Index of Refraction: 1.500
    Molar Refractivity: 126.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 19
    #Rule of 5 Violations: 1
    ACD/LogP: 8.21
    ACD/LogD (pH 5.5): 8.28
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 756705.25
    ACD/LogD (pH 7.4): 8.27
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 753408.25
    Polar Surface Area: 59 Å2
    Polarizability: 50.2±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 431.2±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) =  8.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-013  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  0.0002234
       log Kow used: 8.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.810E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.21  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1141
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5142  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8336  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6102
   Biowin6 (MITI Non-Linear Model):   0.5632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1723
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.25E-009 Pa (6.94E-011 mm Hg)
  Log Koa (Koawin est  ): 18.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  324 
       Octanol/air (Koa) model:  8.55E+005 
   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 =  72.1125 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.986E+006
      Log Koc:  6.844 

 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 = 1.647 (BCF = 44.36)
       log Kow used: 8.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.052E+009  hours   (4.384E+007 days)
    Half-Life from Model Lake : 1.148E+010  hours   (4.782E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0282          3.56         1000       
   Water     1.77            900          1000       
   Soil      33.7            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.49e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement