ChemSpider 2D Image | (2E)-1-(4-Hydroxy-3-methoxyphenyl)-2-nonadecen-1-one | C26H42O3

(2E)-1-(4-Hydroxy-3-methoxyphenyl)-2-nonadecen-1-one

  • Molecular FormulaC26H42O3
  • Average mass402.610 Da
  • Monoisotopic mass402.313385 Da
  • ChemSpider ID9706269

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Hydroxy-3-methoxyphenyl)-2-nonadecen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Hydroxy-3-methoxyphenyl)-2-nonadecen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Hydroxy-3-méthoxyphényl)-2-nonadécén-1-one [French] [ACD/IUPAC Name]
2-Nonadecen-1-one, 1-(4-hydroxy-3-methoxyphenyl)-, (2E)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 533.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 168.1±23.6 °C
Index of Refraction: 1.504
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.96
ACD/LogD (pH 5.5): 9.51
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3524176.25
ACD/LogD (pH 7.4): 9.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 2850448.00
Polar Surface Area: 47 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 417.6±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) =  9.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.65E-011  (Modified Grain method)
    Subcooled liquid VP: 6.02E-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):  4.508e-005
       log Kow used: 9.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045266 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.990E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.15  (KowWin est)
  Log Kaw used:  -6.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9188
   Biowin2 (Non-Linear Model)     :   0.8628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6305  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6706
   Biowin6 (MITI Non-Linear Model):   0.6096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1826
 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):  8.03E-007 Pa (6.02E-009 mm Hg)
  Log Koa (Koawin est  ): 15.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.74 
       Octanol/air (Koa) model:  2.42E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8238 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.4838 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.892 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.821 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.884E+006
      Log Koc:  6.275 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.357E+005  hours   (1.399E+004 days)
    Half-Life from Model Lake : 3.662E+006  hours   (1.526E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0428          3.51         1000       
   Water     1.85            900          1000       
   Soil      30.1            1.8e+003     1000       
   Sediment  68              8.1e+003     0          
     Persistence Time: 3.23e+003 hr

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