ChemSpider 2D Image | 5,7-Dihydroxy-3-(4-methoxyphenyl)-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one | C28H34N2O5

5,7-Dihydroxy-3-(4-methoxyphenyl)-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one

  • Molecular FormulaC28H34N2O5
  • Average mass478.580 Da
  • Monoisotopic mass478.246765 Da
  • ChemSpider ID1182041

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(1-piperidinylmethyl)- [ACD/Index Name]
5,7-Dihydroxy-3-(4-methoxyphenyl)-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-methoxyphenyl)-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-3-(4-méthoxyphényl)-6,8-bis(1-pipéridinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidin-1-ylmethyl)chromen-4-one
5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis(piperidinomethyl)chromone
5,7-dihydroxy-3-(4-methoxyphenyl)-6,8-bis[(piperidin-1-yl)methyl]-4H-chromen-4-one
5,7-Dihydroxy-3-(4-methoxy-phenyl)-6,8-bis-piperidin-1-ylmethyl-chromen-4-one
5-hydroxy-3-(4-methoxyphenyl)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-6-(piperidin-1-ylmethyl)chromen-7-olate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000043601 [DBID]
SMR000020617 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 664.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.3±3.0 kJ/mol
    Flash Point: 355.8±31.5 °C
    Index of Refraction: 1.636
    Molar Refractivity: 133.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.38
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 2.19
    ACD/KOC (pH 7.4): 11.49
    Polar Surface Area: 82 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 59.5±3.0 dyne/cm
    Molar Volume: 372.9±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-017  (Modified Grain method)
    Subcooled liquid VP: 4.64E-014 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):  0.5864
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.408E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -18.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.0853
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6060  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1193
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9377
 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):  6.19E-012 Pa (4.64E-014 mm Hg)
  Log Koa (Koawin est  ): 24.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E+005 
       Octanol/air (Koa) model:  2.76E+011 
   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 = 432.1114 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.822 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    :  2.611E+006
      Log Koc:  6.417 

 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 = 2.798 (BCF = 628.5)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+017  hours   (5.751E+015 days)
    Half-Life from Model Lake : 1.506E+018  hours   (6.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       4.08e-007       0.484        1000       
   Water     1.73            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  30.5            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

    Click to predict properties on the Chemicalize site


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