ChemSpider 2D Image | 8-(2,6-Dimethyl-morpholin-4-ylmethyl)-7-hydroxy-4-methyl-chromen-2-one | C17H21NO4

8-(2,6-Dimethyl-morpholin-4-ylmethyl)-7-hydroxy-4-methyl-chromen-2-one

  • Molecular FormulaC17H21NO4
  • Average mass303.353 Da
  • Monoisotopic mass303.147064 Da
  • ChemSpider ID4507137

More details:






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

2H-1-Benzopyran-2-one, 8-[(2,6-dimethyl-4-morpholinyl)methyl]-7-hydroxy-4-methyl- [ACD/Index Name]
8-(2,6-Dimethyl-morpholin-4-ylmethyl)-7-hydroxy-4-methyl-chromen-2-one
8-[(2,6-Dimethyl-4-morpholinyl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
8-[(2,6-Dimethyl-4-morpholinyl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one [ACD/IUPAC Name]
8-[(2,6-Diméthyl-4-morpholinyl)méthyl]-7-hydroxy-4-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-4-methyl-2H-chromen-2-one
morpholinium, 4-[(7-hydroxy-4-methyl-2-oxo-2H-1-benzopyran-8-yl)methyl]-2,6-dimethyl-, inner salt
8-[(2,6-dimethylmorpholin-4-ium-4-yl)methyl]-4-methyl-2-oxo-2H-chromen-7-olate
8-[(2,6-dimethylmorpholin-4-yl)methyl]-7-hydroxy-4-methylchromen-2-one

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

AF-399/15033323 [DBID]
BAS 02785582 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 477.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 242.8±28.7 °C
Index of Refraction: 1.570
Molar Refractivity: 82.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 11.60
ACD/KOC (pH 5.5): 138.37
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 28.68
ACD/KOC (pH 7.4): 342.27
Polar Surface Area: 59 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 250.9±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) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-011  (Modified Grain method)
    Subcooled liquid VP: 1.92E-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):  2381
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2567.3 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 :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.968E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3834
   Biowin2 (Non-Linear Model)     :   0.1475
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5655  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3647
   Biowin6 (MITI Non-Linear Model):   0.0502
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7858
 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):  2.56E-007 Pa (1.92E-009 mm Hg)
  Log Koa (Koawin est  ): 11.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  0.0369 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.747 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 374.8854 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.543 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.24
      Log Koc:  1.183 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.712E+008  hours   (4.047E+007 days)
    Half-Life from Model Lake : 1.059E+010  hours   (4.414E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00574         0.253        1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 862 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form