ChemSpider 2D Image | 7-Hydroxy-3-(2-methoxy-phenyl)-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one | C23H25NO4

7-Hydroxy-3-(2-methoxy-phenyl)-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one

  • Molecular FormulaC23H25NO4
  • Average mass379.449 Da
  • Monoisotopic mass379.178345 Da
  • ChemSpider ID3487256

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

3-(2-Methoxyphenyl)-8-[(2-methyl-1-piperidiniumyl)methyl]-4-oxo-4H-chromen-7-olat [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-8-[(2-methyl-1-piperidiniumyl)methyl]-4-oxo-4H-chromen-7-olate [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-8-[(2-méthyl-1-pipéridiniumyl)méthyl]-4-oxo-4H-chromén-7-olate [French] [ACD/IUPAC Name]
7-Hydroxy-3-(2-methoxy-phenyl)-8-(2-methyl-piperidin-1-ylmethyl)-chromen-4-one
7-hydroxy-3-(2-methoxyphenyl)-8-[(2-methylpiperidin-1-yl)methyl]-4H-chromen-4-one
Piperidinium, 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-1-benzopyran-8-yl]methyl]-2-methyl-, inner salt [ACD/Index Name]
303121-38-2 [RN]
7-hydroxy-3-(2-methoxyphenyl)-8-((2-methylpiperidin-1-yl)methyl)-4H-chromen-4-one
7-hydroxy-3-(2-methoxyphenyl)-8-[(2-methylpiperidin-1-yl)methyl]chromen-4-one
7-hydroxy-3-(2-methoxyphenyl)-8-[(2-methylpiperidyl)methyl]chromen-4-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02168052 [DBID]

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

    Density:
    Boiling Point: 569.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.7±3.0 kJ/mol
    Flash Point: 298.5±30.1 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 0.83
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.65
    ACD/LogD (pH 7.4): 1.34
    ACD/BCF (pH 7.4): 1.76
    ACD/KOC (pH 7.4): 11.90
    Polar Surface Area: 63 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.94E-012  (Modified Grain method)
    Subcooled liquid VP: 1.12E-009 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):  17.28
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4581 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 :   1.67E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.583E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7481
   Biowin2 (Non-Linear Model)     :   0.5865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0235  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1628
   Biowin6 (MITI Non-Linear Model):   0.0214
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4471
 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):  1.49E-007 Pa (1.12E-009 mm Hg)
  Log Koa (Koawin est  ): 18.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.1 
       Octanol/air (Koa) model:  1.57E+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 = 343.3529 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.429 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    :  8.839E+004
      Log Koc:  4.946 

 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 = 2.033 (BCF = 108)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.829E+012  hours   (2.846E+011 days)
    Half-Life from Model Lake :  7.45E+013  hours   (3.104E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       8.3e-007        0.582        1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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