ChemSpider 2D Image | 2-(3,5-Dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)ethanone | C22H28O4

2-(3,5-Dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)ethanone

  • Molecular FormulaC22H28O4
  • Average mass356.455 Da
  • Monoisotopic mass356.198761 Da
  • ChemSpider ID1276571

More details:

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

2-(3,5-Dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)ethanon [German] [ACD/IUPAC Name]
2-(3,5-Dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)ethanone [ACD/IUPAC Name]
2-(3,5-Diméthylphénoxy)-1-(5-hexyl-2,4-dihydroxyphényl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(3,5-dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)- [ACD/Index Name]
2-(3,5-dimethylphenoxy)-1-(5-hexyl-2,4-dihydroxyphenyl)ethan-1-one
459417-60-8 [RN]

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

ZINC01776875 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.0±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 187.5±20.6 °C
Index of Refraction: 1.569
Molar Refractivity: 104.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.32
ACD/LogD (pH 5.5): 6.64
ACD/BCF (pH 5.5): 65018.21
ACD/KOC (pH 5.5): 96683.43
ACD/LogD (pH 7.4): 6.36
ACD/BCF (pH 7.4): 34255.66
ACD/KOC (pH 7.4): 50938.88
Polar Surface Area: 67 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 45.6±3.0 dyne/cm
Molar Volume: 317.6±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) =  6.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.03169
       log Kow used: 6.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.95142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-011  atm-m3/mole
   Group Method:   3.22E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.776E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.83  (KowWin est)
  Log Kaw used:  -9.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2206
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5174  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5312  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4089
   Biowin6 (MITI Non-Linear Model):   0.2019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8262
 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):  1.41E-007 Pa (1.06E-009 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.2 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5291 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.121E+005
      Log Koc:  5.326 

 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 = 3.718 (BCF = 5228)
       log Kow used: 6.83 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.87E+007  hours   (2.029E+006 days)
    Half-Life from Model Lake : 5.312E+008  hours   (2.213E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       0.0151          1.21         1000       
   Water     2.19            900          1000       
   Soil      32              1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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