ChemSpider 2D Image | 3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-morpholinecarboxylate | C21H19NO6

3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-morpholinecarboxylate

  • Molecular FormulaC21H19NO6
  • Average mass381.379 Da
  • Monoisotopic mass381.121246 Da
  • ChemSpider ID1534432

More details:

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

3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl 4-morpholinecarboxylate [ACD/IUPAC Name]
3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl morpholine-4-carboxylate
3-(4-Methoxyphenyl)-4-oxo-4H-chromen-7-yl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
4-Morpholinecarboxylate de 3-(4-méthoxyphényl)-4-oxo-4H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 3-(4-methoxyphenyl)-4-oxo-4H-1-benzopyran-7-yl ester [ACD/Index Name]
[3-(4-methoxyphenyl)-4-oxochromen-7-yl] morpholine-4-carboxylate
3-(4-methoxyphenyl)-4-oxochromen-7-yl morpholine-4-carboxylate
848869-86-3 [RN]
AC1M0SZ2
AKOS002223927
More...

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

ZINC02437423 [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: 570.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.7±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 99.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.94
    ACD/BCF (pH 5.5): 101.79
    ACD/KOC (pH 5.5): 952.22
    ACD/LogD (pH 7.4): 2.94
    ACD/BCF (pH 7.4): 101.79
    ACD/KOC (pH 7.4): 952.22
    Polar Surface Area: 74 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 54.4±3.0 dyne/cm
    Molar Volume: 285.5±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  36.81
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  386.13 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.763E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -13.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0895
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2117  (months      )
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0131
   Biowin6 (MITI Non-Linear Model):   0.0103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1277
 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):  3.64E-006 Pa (2.73E-008 mm Hg)
  Log Koa (Koawin est  ): 15.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.824 
       Octanol/air (Koa) model:  1.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.3036 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.280 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.085000 E-17 cm3/molecule-sec
      Half-Life =     0.371 Days (at 7E11 mol/cm3)
      Half-Life =      8.915 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.91
      Log Koc:  1.973 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.474E+010  years  
  Kb Half-Life at pH 7: 1.474E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.135 (BCF = 13.64)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+012  hours   (4.764E+010 days)
    Half-Life from Model Lake : 1.247E+013  hours   (5.197E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       2.8e-007        0.825        1000       
   Water     16.2            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.112           1.3e+004     0          
     Persistence Time: 2.26e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement