ChemSpider 2D Image | 4-Oxo-3-phenyl-4H-chromen-7-yl 4-morpholinecarboxylate | C20H17NO5

4-Oxo-3-phenyl-4H-chromen-7-yl 4-morpholinecarboxylate

  • Molecular FormulaC20H17NO5
  • Average mass351.353 Da
  • Monoisotopic mass351.110687 Da
  • ChemSpider ID1251603

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

4-Morpholinecarboxylate de 4-oxo-3-phényl-4H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Morpholinecarboxylic acid, 4-oxo-3-phenyl-4H-1-benzopyran-7-yl ester [ACD/Index Name]
4-Oxo-3-phenyl-4H-chromen-7-yl 4-morpholinecarboxylate [ACD/IUPAC Name]
4-oxo-3-phenyl-4H-chromen-7-yl morpholine-4-carboxylate
4-Oxo-3-phenyl-4H-chromen-7-yl-4-morpholincarboxylat [German] [ACD/IUPAC Name]
(4-oxo-3-phenylchromen-7-yl) morpholine-4-carboxylate
4-oxo-3-phenylchromen-7-yl morpholine-4-carboxylate
618390-85-5 [RN]
AC1LU7QE
AKOS001051260
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ChemDiv3_006785 [DBID]
ZINC01447955 [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: 543.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.2±3.0 kJ/mol
    Flash Point: 282.7±30.1 °C
    Index of Refraction: 1.624
    Molar Refractivity: 92.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.02
    ACD/LogD (pH 5.5): 3.15
    ACD/BCF (pH 5.5): 146.78
    ACD/KOC (pH 5.5): 1237.37
    ACD/LogD (pH 7.4): 3.15
    ACD/BCF (pH 7.4): 146.78
    ACD/KOC (pH 7.4): 1237.37
    Polar Surface Area: 65 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 261.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  65.77
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.99 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 :   1.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -12.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1000
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3582  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1112
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1034
 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):  1.44E-005 Pa (1.08E-007 mm Hg)
  Log Koa (Koawin est  ): 14.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.208 
       Octanol/air (Koa) model:  70.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.883 
       Mackay model           :  0.943 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.0900 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.272 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): 0.913 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.9
      Log Koc:  2.120 

 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 = 1.072 (BCF = 11.82)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.456E+010  hours   (2.69E+009 days)
    Half-Life from Model Lake : 7.043E+011  hours   (2.934E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       1.77e-006       0.88         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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