ChemSpider 2D Image | 5,7-Dihydroxy-2-phenyl-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one | C27H32N2O4

5,7-Dihydroxy-2-phenyl-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one

  • Molecular FormulaC27H32N2O4
  • Average mass448.554 Da
  • Monoisotopic mass448.236206 Da
  • ChemSpider ID1072996

More details:

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

4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl-6,8-bis(1-piperidinylmethyl)- [ACD/Index Name]
5,7-Dihydroxy-2-phenyl-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
5,7-Dihydroxy-2-phenyl-6,8-bis(1-piperidinylmethyl)-4H-chromen-4-one [ACD/IUPAC Name]
5,7-Dihydroxy-2-phényl-6,8-bis(1-pipéridinylméthyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
5,7-dihydroxy-2-phenyl-6,8-bis(piperidin-1-ylmethyl)-4H-chromen-4-one
5,7-dihydroxy-2-phenyl-6,8-bis(piperidin-1-ylmethyl)chromen-4-one
5,7-dihydroxy-2-phenyl-6,8-bis[(piperidin-1-yl)methyl]-4H-chromen-4-one
5,7-Dihydroxy-2-phenyl-6,8-bis-piperidin-1-ylmethyl-chromen-4-one
5-hydroxy-4-oxo-2-phenyl-8-(piperidin-1-ium-1-ylmethyl)-6-(piperidin-1-ylmethyl)chromen-7-olate
6,8-bis(piperidylmethyl)-5,7-dihydroxy-2-phenylchromen-4-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 640.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 341.4±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 127.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.95
    ACD/LogD (pH 5.5): 0.77
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.08
    ACD/LogD (pH 7.4): 1.47
    ACD/BCF (pH 7.4): 1.87
    ACD/KOC (pH 7.4): 10.25
    Polar Surface Area: 73 Å2
    Polarizability: 50.4±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 348.9±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-016  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  1.066
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  150.36 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 :   1.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.134E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -17.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.0835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7525  (months      )
   Biowin4 (Primary Survey Model) :   2.7637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2174
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9134
 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):  3.25E-011 Pa (2.44E-013 mm Hg)
  Log Koa (Koawin est  ): 22.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E+004 
       Octanol/air (Koa) model:  1.36E+010 
   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 = 431.2818 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.856 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    :  3.593E+006
      Log Koc:  6.556 

 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 = 2.736 (BCF = 544.6)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.898E+015  hours   (3.291E+014 days)
    Half-Life from Model Lake : 8.616E+016  hours   (3.59E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       3.25e-006       0.485        1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

    Click to predict properties on the Chemicalize site


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