ChemSpider 2D Image | (4E,6E)-7-(3-{[3,4-Bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethyl-4,6-nonadien-3-ol | C26H34O4

(4E,6E)-7-(3-{[3,4-Bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethyl-4,6-nonadien-3-ol

  • Molecular FormulaC26H34O4
  • Average mass410.546 Da
  • Monoisotopic mass410.245697 Da
  • ChemSpider ID8020174

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E,6E)-7-(3-{[3,4-Bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethyl-4,6-nonadien-3-ol [German] [ACD/IUPAC Name]
(4E,6E)-7-(3-{[3,4-Bis(hydroxymethyl)benzyl]oxy}phenyl)-3-ethyl-4,6-nonadien-3-ol [ACD/IUPAC Name]
(4E,6E)-7-(3-{[3,4-Bis(hydroxyméthyl)benzyl]oxy}phényl)-3-éthyl-4,6-nonadién-3-ol [French] [ACD/IUPAC Name]
1,2-Benzenedimethanol, 4-[[3-[(1E,3E)-1,5-diethyl-5-hydroxy-1,3-heptadien-1-yl]phenoxy]methyl]- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 313.5±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 555.68
ACD/KOC (pH 5.5): 3208.85
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 555.68
ACD/KOC (pH 7.4): 3208.85
Polar Surface Area: 70 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 369.3±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 2.16E-013 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):  0.02598
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39064 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.121E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -9.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8175
   Biowin2 (Non-Linear Model)     :   0.4849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3416  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1343
   Biowin6 (MITI Non-Linear Model):   0.0242
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1259
 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):  2.88E-011 Pa (2.16E-013 mm Hg)
  Log Koa (Koawin est  ): 15.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+005 
       Octanol/air (Koa) model:  435 
   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 = 246.0744 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.522 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.180000 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.120 Min
   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    :  4.365E+004
      Log Koc:  4.640 

 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 = 3.164 (BCF = 1457)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+008  hours   (4.943E+006 days)
    Half-Life from Model Lake : 1.294E+009  hours   (5.392E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0063          0.307        1000       
   Water     4.78            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  57.2            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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