ChemSpider 2D Image | 3-(4-Methoxyphenyl)-2,8-dimethyl-7-[2-(1-piperidinyl)ethoxy]-4H-chromen-4-one | C25H29NO4

3-(4-Methoxyphenyl)-2,8-dimethyl-7-[2-(1-piperidinyl)ethoxy]-4H-chromen-4-one

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID17481933

More details:

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

3-(4-Methoxyphenyl)-2,8-dimethyl-7-[2-(1-piperidinyl)ethoxy]-4H-chromen-4-on [German] [ACD/IUPAC Name]
3-(4-Methoxyphenyl)-2,8-dimethyl-7-[2-(1-piperidinyl)ethoxy]-4H-chromen-4-one [ACD/IUPAC Name]
3-(4-Méthoxyphényl)-2,8-diméthyl-7-[2-(1-pipéridinyl)éthoxy]-4H-chromén-4-one [French] [ACD/IUPAC Name]
3-(4-methoxyphenyl)-2,8-dimethyl-7-[2-(piperidin-1-yl)ethoxy]-4H-chromen-4-one
4H-1-Benzopyran-4-one, 3-(4-methoxyphenyl)-2,8-dimethyl-7-[2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
3-(4-methoxyphenyl)-2,8-dimethyl-7-(2-(piperidin-1-yl)ethoxy)-4H-chromen-4-one
3-(4-methoxyphenyl)-2,8-dimethyl-7-(2-piperidin-1-ylethoxy)chromen-4-one
3-(4-Methoxy-phenyl)-2,8-dimethyl-7-(2-piperidin-1-yl-ethoxy)-chromen-4-one
921136-16-5 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 579.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.7±3.0 kJ/mol
    Flash Point: 304.3±30.1 °C
    Index of Refraction: 1.576
    Molar Refractivity: 116.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 2.54
    ACD/KOC (pH 5.5): 11.09
    ACD/LogD (pH 7.4): 3.31
    ACD/BCF (pH 7.4): 101.94
    ACD/KOC (pH 7.4): 444.77
    Polar Surface Area: 48 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 43.9±3.0 dyne/cm
    Molar Volume: 351.6±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-011  (Modified Grain method)
    Subcooled liquid VP: 1.1E-008 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):  3.152
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.564 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.546E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -10.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2077
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9459  (months      )
   Biowin4 (Primary Survey Model) :   3.0072  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0252
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2827
 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):  1.47E-006 Pa (1.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05 
       Octanol/air (Koa) model:  228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 460.8567 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.710 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    40.149998 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.102 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2326
      Log Koc:  3.367 

 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 = 2.860 (BCF = 725.2)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.074E+009  hours   (4.477E+007 days)
    Half-Life from Model Lake : 1.172E+010  hours   (4.884E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.000522        0.307        1000       
   Water     7.65            1.44e+003    1000       
   Soil      82.4            2.88e+003    1000       
   Sediment  9.97            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

    Click to predict properties on the Chemicalize site


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