ChemSpider 2D Image | 7-Methoxy-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one | C17H21NO3

7-Methoxy-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID1413292

More details:

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

2H-1-Benzopyran-2-one, 7-methoxy-4-[(4-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
7-Methoxy-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Methoxy-4-[(4-methyl-1-piperidinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
7-Méthoxy-4-[(4-méthyl-1-pipéridinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Methoxy-4-(4-methyl-piperidin-1-ylmethyl)-chromen-2-one
7-methoxy-4-[(4-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
7-methoxy-4-[(4-methylpiperidin-1-yl)methyl]chromen-2-one
7-methoxy-4-[(4-methylpiperidyl)methyl]chromen-2-one
859112-50-8 [RN]
AC1LXTJM
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 432.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.9±3.0 kJ/mol
    Flash Point: 215.6±28.7 °C
    Index of Refraction: 1.556
    Molar Refractivity: 80.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 0.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.31
    ACD/LogD (pH 7.4): 1.50
    ACD/BCF (pH 7.4): 3.24
    ACD/KOC (pH 7.4): 27.42
    Polar Surface Area: 39 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 250.2±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 2.59E-006 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):  317.1
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.288E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -7.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.878
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7116
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3914  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4838
   Biowin6 (MITI Non-Linear Model):   0.2374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  0.000345 Pa (2.59E-006 mm Hg)
  Log Koa (Koawin est  ): 10.878
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00869 
       Octanol/air (Koa) model:  0.0185 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.239 
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  0.597 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0779 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4976
      Log Koc:  3.697 

 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 = 1.707 (BCF = 50.9)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+006  hours   (9.463E+004 days)
    Half-Life from Model Lake : 2.478E+007  hours   (1.032E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       0.00413         0.912        1000       
   Water     13.1            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.399           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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