ChemSpider 2D Image | (9Z,12Z,15Z)-N-(4-Hydroxy-3-methoxybenzyl)-9,12,15-octadecatrienamide | C26H39NO3

(9Z,12Z,15Z)-N-(4-Hydroxy-3-methoxybenzyl)-9,12,15-octadecatrienamide

  • Molecular FormulaC26H39NO3
  • Average mass413.593 Da
  • Monoisotopic mass413.292999 Da
  • ChemSpider ID4951107
  • Double-bond stereo - Double-bond stereo


More details:






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

(9Z,12Z,15Z)-N-(4-Hydroxy-3-methoxybenzyl)-9,12,15-octadecatrienamid [German] [ACD/IUPAC Name]
(9Z,12Z,15Z)-N-(4-Hydroxy-3-methoxybenzyl)-9,12,15-octadecatrienamide [ACD/IUPAC Name]
(9Z,12Z,15Z)-N-(4-Hydroxy-3-méthoxybenzyl)-9,12,15-octadécatriénamide [French] [ACD/IUPAC Name]
9,12,15-Octadecatrienamide, N-[(4-hydroxy-3-methoxyphenyl)methyl]-, (9Z,12Z,15Z)- [ACD/Index Name]
(9Z,12Z,15Z)-N-[(4-HYDROXY-3-METHOXYPHENYL)METHYL]OCTADECA-9,12,15-TRIENAMIDE
104899-01-6 [RN]
9,12,15-Octadecatrienamide, N-((4-hydroxy-3-methoxyphenyl)methyl)-, (Z,Z,Z)-
Linvanil
N-((4-Hydroxy-3-methoxyphenyl)methyl)-9,12,15-octadecatrienamide (Z,Z,Z)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 599.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 316.5±30.1 °C
Index of Refraction: 1.528
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13133.96
ACD/KOC (pH 5.5): 30869.47
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13076.74
ACD/KOC (pH 7.4): 30734.97
Polar Surface Area: 59 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 412.1±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) =  7.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-013  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  0.0008664
       log Kow used: 7.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.017776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.606E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.57  (KowWin est)
  Log Kaw used:  -10.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1169
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3688
   Biowin6 (MITI Non-Linear Model):   0.1216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4248
 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):  4.64E-009 Pa (3.48E-011 mm Hg)
  Log Koa (Koawin est  ): 18.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  647 
       Octanol/air (Koa) model:  2.88E+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 = 231.3971 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 254.1971 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.505 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   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 = 2.531 (BCF = 339.3)
       log Kow used: 7.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.54E+009  hours   (6.418E+007 days)
    Half-Life from Model Lake :  1.68E+010  hours   (7.002E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00618         0.431        1000       
   Water     1.95            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.9            8.1e+003     0          
     Persistence Time: 3.13e+003 hr




                    

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