ChemSpider 2D Image | 2-(4-Morpholinyl)-8-(3-pyridinylmethoxy)-4H-chromen-4-one | C19H18N2O4

2-(4-Morpholinyl)-8-(3-pyridinylmethoxy)-4H-chromen-4-one

  • Molecular FormulaC19H18N2O4
  • Average mass338.357 Da
  • Monoisotopic mass338.126648 Da
  • ChemSpider ID116032

More details:

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

2-(4-Morpholinyl)-8-(3-pyridinylmethoxy)-4H-1-benzopyran-4-one
2-(4-Morpholinyl)-8-(3-pyridinylmethoxy)-4H-chromen-4-on [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)-8-(3-pyridinylmethoxy)-4H-chromen-4-one [ACD/IUPAC Name]
2-(4-Morpholinyl)-8-(3-pyridinylméthoxy)-4H-chromén-4-one [French] [ACD/IUPAC Name]
2-(morpholin-4-yl)-8-(pyridin-3-ylmethoxy)-4H-chromen-4-one
4H-1-Benzopyran-4-one, 2-(4-morpholinyl)-8-(3-pyridinylmethoxy)- [ACD/Index Name]
130736-65-1 [RN]
2-Morpholin-4-yl-8-(pyridin-3-ylmethoxy)-chromen-4-one
2-morpholino-8-(pyridin-3-ylmethoxy)-4H-chromen-4-one
4H-1-BENZOPYRAN-4-ONE,2-(4-MORPHOLINYL)-8-(3-PYRIDINYLMETHOXY)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U 86983 [DBID]
U-86983 [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: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.0±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.629
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.27
ACD/KOC (pH 5.5): 270.67
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.17
ACD/KOC (pH 7.4): 298.78
Polar Surface Area: 61 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 255.2±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1.344e+005
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.559E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -13.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.755
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1499
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8351  (months      )
   Biowin4 (Primary Survey Model) :   3.1751  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1197
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.755
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  140 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.6414 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.703 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  995.1
      Log Koc:  2.998 

 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 = -0.601 (BCF = 0.2508)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.508E+012  hours   (6.285E+010 days)
    Half-Life from Model Lake : 1.646E+013  hours   (6.856E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       6.84e-008       1.35         1000       
   Water     40.1            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  0.0909          1.3e+004     0          
     Persistence Time: 1.36e+003 hr

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