ChemSpider 2D Image | 2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7-[2-oxo-2-(1-piperidinyl)ethoxy]-4H-chromen-4-one | C30H37NO5

2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7-[2-oxo-2-(1-piperidinyl)ethoxy]-4H-chromen-4-one

  • Molecular FormulaC30H37NO5
  • Average mass491.618 Da
  • Monoisotopic mass491.267181 Da
  • ChemSpider ID8704533

More details:

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

2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7-[2-oxo-2-(1-piperidinyl)ethoxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]-7-[2-oxo-2-(1-piperidinyl)ethoxy]-4H-chromen-4-one [ACD/IUPAC Name]
2-[4-Hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]-7-[2-oxo-2-(1-pipéridinyl)éthoxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
4H-1-Benzopyran-4-one, 2-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-7-[2-oxo-2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
2-(3,5-di-tert-butyl-4-hydroxyphenyl)-7-(2-oxo-2-(piperidin-1-yl)ethoxy)-4H-chromen-4-one
2-(3,5-di-tert-butyl-4-hydroxyphenyl)-7-[2-oxo-2-(piperidin-1-yl)ethoxy]-4H-chromen-4-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL452511/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.5±3.0 kJ/mol
Flash Point: 343.5±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 138.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.73
ACD/BCF (pH 5.5): 13345.38
ACD/KOC (pH 5.5): 31224.84
ACD/LogD (pH 7.4): 5.73
ACD/BCF (pH 7.4): 13345.35
ACD/KOC (pH 7.4): 31224.77
Polar Surface Area: 76 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 418.8±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  620.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-015  (Modified Grain method)
    Subcooled liquid VP: 1.49E-012 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):  0.01824
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022436 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 :   7.92E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -15.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7422
   Biowin2 (Non-Linear Model)     :   0.5559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5519  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2087  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2816
   Biowin6 (MITI Non-Linear Model):   0.0251
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9576
 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):  1.99E-010 Pa (1.49E-012 mm Hg)
  Log Koa (Koawin est  ): 21.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E+004 
       Octanol/air (Koa) model:  1E+009 
   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 = 264.4912 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.117 Min
   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    :  9.653E+005
      Log Koc:  5.985 

 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 = 2.723 (BCF = 528.8)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  7.92E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.639E+014  hours   (6.83E+012 days)
    Half-Life from Model Lake : 1.788E+015  hours   (7.45E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       9.04e-006       0.708        1000       
   Water     1.07            4.32e+003    1000       
   Soil      59              8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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