ChemSpider 2D Image | 7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-4H-chromen-4-one | C29H38O4

7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-4H-chromen-4-one

  • Molecular FormulaC29H38O4
  • Average mass450.610 Da
  • Monoisotopic mass450.277008 Da
  • ChemSpider ID8941297

More details:

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

4H-1-Benzopyran-4-one, 2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-7-(hexyloxy)- [ACD/Index Name]
7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-4H-chromen-4-one [ACD/IUPAC Name]
7-(Hexyloxy)-2-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(3,5-di-tert-butyl-4-hydroxyphenyl)-7-(hexyloxy)-4H-chromen-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL488416/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 552.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.4±3.0 kJ/mol
Flash Point: 173.4±23.6 °C
Index of Refraction: 1.548
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 8.50
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1001116.13
ACD/LogD (pH 7.4): 8.50
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1001113.94
Polar Surface Area: 56 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 41.4±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) =  8.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-012  (Modified Grain method)
    Subcooled liquid VP: 1.91E-010 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):  0.0002896
       log Kow used: 8.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9737e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.53  (KowWin est)
  Log Kaw used:  -9.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6600
   Biowin2 (Non-Linear Model)     :   0.4898
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9951  (months      )
   Biowin4 (Primary Survey Model) :   3.3315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.0570
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0830
 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):  2.55E-008 Pa (1.91E-010 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  118 
       Octanol/air (Koa) model:  3.33E+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 = 246.7296 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  1.927E+006
      Log Koc:  6.285 

 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 = 1.419 (BCF = 26.27)
       log Kow used: 8.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+008  hours   (8.476E+006 days)
    Half-Life from Model Lake : 2.219E+009  hours   (9.246E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00676         0.745        1000       
   Water     1.37            1.44e+003    1000       
   Soil      31              2.88e+003    1000       
   Sediment  67.6            1.3e+004     0          
     Persistence Time: 4.8e+003 hr

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