ChemSpider 2D Image | 7-Hydroxy-3-(4-methoxyphenyl)-8-[(3-methyl-1-piperidinyl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one | C24H24F3NO4

7-Hydroxy-3-(4-methoxyphenyl)-8-[(3-methyl-1-piperidinyl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one

  • Molecular FormulaC24H24F3NO4
  • Average mass447.447 Da
  • Monoisotopic mass447.165741 Da
  • ChemSpider ID4699677

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-8-[(3-methyl-1-piperidinyl)methyl]-2-(trifluoromethyl)- [ACD/Index Name]
7-Hydroxy-3-(4-methoxyphenyl)-8-[(3-methyl-1-piperidinyl)methyl]-2-(trifluormethyl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-3-(4-methoxyphenyl)-8-[(3-methyl-1-piperidinyl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-3-(4-méthoxyphényl)-8-[(3-méthyl-1-pipéridinyl)méthyl]-2-(trifluorométhyl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)-4H-chromen-4-one
piperidinium, 1-[[7-hydroxy-3-(4-methoxyphenyl)-4-oxo-2-(trifluoromethyl)-4H-1-benzopyran-8-yl]methyl]-3-methyl-, inner salt
3-(4-methoxyphenyl)-8-[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-olate
3-(4-methoxyphenyl)-8-[(3-methylpiperidinium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)-4H-chromen-7-olate
637753-27-6 [RN]
7-Hydroxy-3-(4-methoxy-phenyl)-8-(3-methyl-piperidin-1-ylmethyl)-2-trifluoromethyl-chromen-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: 534.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 277.1±30.1 °C
    Index of Refraction: 1.573
    Molar Refractivity: 111.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.96
    ACD/LogD (pH 5.5): 2.60
    ACD/BCF (pH 5.5): 12.57
    ACD/KOC (pH 5.5): 36.92
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 36.88
    ACD/KOC (pH 7.4): 108.36
    Polar Surface Area: 59 Å2
    Polarizability: 44.3±0.5 10-24cm3
    Surface Tension: 46.0±3.0 dyne/cm
    Molar Volume: 339.1±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) =  5.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-012  (Modified Grain method)
    Subcooled liquid VP: 9.59E-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):  0.9811
       log Kow used: 5.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29732 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 :   2.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.459E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.60  (KowWin est)
  Log Kaw used:  -13.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1953
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3602  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3736
 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):  1.28E-007 Pa (9.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  1.16E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.2122 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.928 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.108E+005
      Log Koc:  5.614 

 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 = 2.775 (BCF = 595.5)
       log Kow used: 5.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.012E+011  hours   (2.505E+010 days)
    Half-Life from Model Lake : 6.559E+012  hours   (2.733E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.42  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.67  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       3.31e-006       0.705        1000       
   Water     1.79            4.32e+003    1000       
   Soil      68.5            8.64e+003    1000       
   Sediment  29.7            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

    Click to predict properties on the Chemicalize site


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