ChemSpider 2D Image | 6-Ethyl-7-hydroxy-8-[(4-methyl-1-piperidinyl)methyl]-4-phenyl-2H-chromen-2-one | C24H27NO3

6-Ethyl-7-hydroxy-8-[(4-methyl-1-piperidinyl)methyl]-4-phenyl-2H-chromen-2-one

  • Molecular FormulaC24H27NO3
  • Average mass377.476 Da
  • Monoisotopic mass377.199097 Da
  • ChemSpider ID4749126

More details:

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

2H-1-Benzopyran-2-one, 6-ethyl-7-hydroxy-8-[(4-methyl-1-piperidinyl)methyl]-4-phenyl- [ACD/Index Name]
6-Ethyl-7-hydroxy-8-[(4-methyl-1-piperidinyl)methyl]-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Ethyl-7-hydroxy-8-[(4-methyl-1-piperidinyl)methyl]-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
6-Éthyl-7-hydroxy-8-[(4-méthyl-1-pipéridinyl)méthyl]-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
344743-88-0 [RN]
6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-phenyl-2H-chromen-2-one
6-ethyl-7-hydroxy-8-[(4-methylpiperidin-1-yl)methyl]-4-phenylchromen-2-one
6-ethyl-7-hydroxy-8-[(4-methylpiperidyl)methyl]-4-phenylchromen-2-one

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 552.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 86.5±3.0 kJ/mol
    Flash Point: 288.1±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 2.11
    ACD/BCF (pH 5.5): 5.60
    ACD/KOC (pH 5.5): 21.57
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 127.99
    ACD/KOC (pH 7.4): 493.35
    Polar Surface Area: 50 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 316.9±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) =  4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-012  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  20.63
       log Kow used: 4.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.136 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.310E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -11.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8353
   Biowin2 (Non-Linear Model)     :   0.9421
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2539  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0515
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1430
 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):  3.91E-008 Pa (2.93E-010 mm Hg)
  Log Koa (Koawin est  ): 16.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.8 
       Octanol/air (Koa) model:  6.14E+003 
   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 = 141.1956 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.909 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 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    :  1.424E+006
      Log Koc:  6.153 

 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 = 2.815 (BCF = 652.9)
       log Kow used: 4.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.204E+010  hours   (1.335E+009 days)
    Half-Life from Model Lake : 3.496E+011  hours   (1.457E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              59.15  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    58.60  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       0.00107         0.682        1000       
   Water     10              900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  8.64            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

    Click to predict properties on the Chemicalize site


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