ChemSpider 2D Image | 3-Benzyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate | C25H29NO3

3-Benzyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate

  • Molecular FormulaC25H29NO3
  • Average mass391.503 Da
  • Monoisotopic mass391.214752 Da
  • ChemSpider ID3108701

More details:

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

3-Benzyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
3-Benzyl-8-[(2-ethyl-1-piperidiniumyl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
3-Benzyl-8-[(2-éthyl-1-pipéridiniumyl)méthyl]-4-méthyl-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
Piperidinium, 2-ethyl-1-[[7-hydroxy-4-methyl-2-oxo-3-(phenylmethyl)-2H-1-benzopyran-8-yl]methyl]-, inner salt [ACD/Index Name]
3-Benzyl-8-(2-ethyl-piperidin-1-ylmethyl)-7-hydroxy-4-methyl-chromen-2-one
3-benzyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
3-benzyl-8-[(2-ethylpiperidin-1-yl)methyl]-7-hydroxy-4-methylchromen-2-one
3-benzyl-8-[(2-ethylpiperidinium-1-yl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate
8-[(2-ethylpiperidyl)methyl]-7-hydroxy-4-methyl-3-benzylchromen-2-one
843622-30-0 [RN]

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

    Density:
    Boiling Point: 571.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 299.4±30.1 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.13
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 19.92
    ACD/KOC (pH 5.5): 46.55
    ACD/LogD (pH 7.4): 4.15
    ACD/BCF (pH 7.4): 347.26
    ACD/KOC (pH 7.4): 811.57
    Polar Surface Area: 54 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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-013  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  1.33
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4268 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 :   1.43E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.052E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -11.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8286
   Biowin2 (Non-Linear Model)     :   0.9303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2229  (months      )
   Biowin4 (Primary Survey Model) :   3.1999  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0418
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1389
 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):  1.97E-008 Pa (1.48E-010 mm Hg)
  Log Koa (Koawin est  ): 17.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  152 
       Octanol/air (Koa) model:  3.04E+004 
   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 = 202.1458 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   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    :  2.681E+006
      Log Koc:  6.428 

 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 = 3.811 (BCF = 6466)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.101E+009  hours   (3.375E+008 days)
    Half-Life from Model Lake : 8.838E+010  hours   (3.682E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.00175         0.249        1000       
   Water     3.17            1.44e+003    1000       
   Soil      45.8            2.88e+003    1000       
   Sediment  51              1.3e+004     0          
     Persistence Time: 4.11e+003 hr

    Click to predict properties on the Chemicalize site


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