ChemSpider 2D Image | N-Vanillyldecanamide | C18H29NO3

N-Vanillyldecanamide

  • Molecular FormulaC18H29NO3
  • Average mass307.428 Da
  • Monoisotopic mass307.214752 Da
  • ChemSpider ID148033

More details:

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

(9Z)-N-(4-hydroxy-3-methoxybenzyl)decanamide
31078-36-1 [RN]
Decanamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]- [ACD/Index Name]
N-(4-Hydroxy-3-methoxybenzyl)decanamid [German] [ACD/IUPAC Name]
N-(4-Hydroxy-3-methoxybenzyl)decanamide [ACD/IUPAC Name]
N-(4-Hydroxy-3-méthoxybenzyl)décanamide [French] [ACD/IUPAC Name]
N-[(4-hydroxy-3-methoxyphenyl)methyl]decanamide
N-Vanillyldecanamide
3-13-00-02191 [Beilstein]
3-13-00-02191 (Beilstein Handbook Reference) [Beilstein]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

18EB43C97X [DBID]
BRN 2946587 [DBID]
UNII:18EB43C97X [DBID]
UNII-18EB43C97X [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: 502.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 257.9±27.3 °C
    Index of Refraction: 1.511
    Molar Refractivity: 89.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1772.09
    ACD/KOC (pH 5.5): 7359.63
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1764.37
    ACD/KOC (pH 7.4): 7327.57
    Polar Surface Area: 59 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 299.2±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  2.433
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.301E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -11.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1675
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7622  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9955  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5487
   Biowin6 (MITI Non-Linear Model):   0.5145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0356
 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):  3.36E-006 Pa (2.52E-008 mm Hg)
  Log Koa (Koawin est  ): 15.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.893 
       Octanol/air (Koa) model:  993 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8081 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.111 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.217E+004
      Log Koc:  4.717 

 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 = 1.600 (BCF = 39.77)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   8.7E+009  hours   (3.625E+008 days)
    Half-Life from Model Lake : 9.491E+010  hours   (3.954E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       9.37e-005       4.22         1000       
   Water     15.2            360          1000       
   Soil      81.1            720          1000       
   Sediment  3.66            3.24e+003    0          
     Persistence Time: 810 hr

    Click to predict properties on the Chemicalize site


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