ChemSpider 2D Image | 6-Hydroxy-7-methyl-4-[(2-methyl-1-piperidinyl)methyl]-2H-chromen-2-one | C17H21NO3

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

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID2982508

More details:






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

2H-1-Benzopyran-2-one, 6-hydroxy-7-methyl-4-[(2-methyl-1-piperidinyl)methyl]- [ACD/Index Name]
6-Hydroxy-7-methyl-4-[(2-methyl-1-piperidinyl)methyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
6-Hydroxy-7-methyl-4-[(2-methyl-1-piperidinyl)methyl]-2H-chromen-2-one [ACD/IUPAC Name]
6-Hydroxy-7-méthyl-4-[(2-méthyl-1-pipéridinyl)méthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
6-hydroxy-7-methyl-4-[(2-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
6-hydroxy-7-methyl-4-((2-methylpiperidin-1-yl)methyl)-2H-chromen-2-one
6-Hydroxy-7-methyl-4-(2-methyl-piperidin-1-ylmethyl)-chromen-2-one
6-HYDROXY-7-METHYL-4-[(2-METHYLPIPERIDIN-1-YL)METHYL]CHROMEN-2-ONE
6-hydroxy-7-methyl-4-[(2-methylpiperidyl)methyl]chromen-2-one
7-methyl-4-[(2-methylpiperidin-1-ium-1-yl)methyl]-2-oxochromen-6-olate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 469.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 237.6±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.71
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.76
Polar Surface Area: 50 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 240.9±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  1239
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2057.5 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 :   8.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.423E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -10.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7501
   Biowin2 (Non-Linear Model)     :   0.9064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4311  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1165
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  9.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.8717 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.751 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.911E+004
      Log Koc:  4.281 

 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 = 1.696 (BCF = 49.67)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  8.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.169E+009  hours   (4.871E+007 days)
    Half-Life from Model Lake : 1.275E+010  hours   (5.314E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       6.43e-005       0.861        1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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