ChemSpider 2D Image | 7,8-Dimethoxy-4-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-2H-chromen-2-one | C18H21NO6

7,8-Dimethoxy-4-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-2H-chromen-2-one

  • Molecular FormulaC18H21NO6
  • Average mass347.362 Da
  • Monoisotopic mass347.136902 Da
  • ChemSpider ID2255467

More details:

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

2H-1-Benzopyran-2-one, 7,8-dimethoxy-4-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]- [ACD/Index Name]
7,8-Dimethoxy-4-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-2H-chromen-2-on [German] [ACD/IUPAC Name]
7,8-Dimethoxy-4-methyl-3-[2-(4-morpholinyl)-2-oxoethyl]-2H-chromen-2-one [ACD/IUPAC Name]
7,8-Diméthoxy-4-méthyl-3-[2-(4-morpholinyl)-2-oxoéthyl]-2H-chromén-2-one [French] [ACD/IUPAC Name]
7,8-dimethoxy-4-methyl-3-(2-morpholin-4-yl-2-oxoethyl)chromen-2-one
7,8-dimethoxy-4-methyl-3-[2-(morpholin-4-yl)-2-oxoethyl]-2H-chromen-2-one
838810-66-5 [RN]
AC1MGBGC
AGN-PC-0KNDIS
AKOS001516504
More...

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

ZINC04540650 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.4±3.0 kJ/mol
    Flash Point: 297.9±30.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 88.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.76
    ACD/KOC (pH 5.5): 261.78
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.76
    ACD/KOC (pH 7.4): 261.78
    Polar Surface Area: 74 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 45.3±3.0 dyne/cm
    Molar Volume: 276.9±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 2.36E-008 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):  2187
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2360.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.828E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8830
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3926  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9255  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6870
   Biowin6 (MITI Non-Linear Model):   0.5105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3448
 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):  3.15E-006 Pa (2.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.8531 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 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
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.2
      Log Koc:  2.118 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.637E+012  hours   (1.516E+011 days)
    Half-Life from Model Lake : 3.968E+013  hours   (1.653E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.2e-007        0.272        1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement