ChemSpider 2D Image | 4-({7-Hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-8-yl}methyl)morpholin-4-ium | C22H22NO7

4-({7-Hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-8-yl}methyl)morpholin-4-ium

  • Molecular FormulaC22H22NO7
  • Average mass412.412 Da
  • Monoisotopic mass412.139069 Da
  • ChemSpider ID4621775

  • Charge - Charge

More details:

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

4-({7-Hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-8-yl}methyl)morpholin-4-ium [ACD/IUPAC Name]
4-({7-Hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-chromen-8-yl}methyl)morpholin-4-ium [German] [ACD/IUPAC Name]
4-({7-Hydroxy-3-[4-(méthoxycarbonyl)phénoxy]-4-oxo-4H-chromén-8-yl}méthyl)morpholin-4-ium [French] [ACD/IUPAC Name]
Morpholinium, 4-[[7-hydroxy-3-[4-(methoxycarbonyl)phenoxy]-4-oxo-4H-1-benzopyran-8-yl]methyl]- [ACD/Index Name]

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

ZINC02333186 [DBID]

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

Density:
Boiling Point: 590.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 310.9±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 8.08
ACD/KOC (pH 5.5): 99.39
ACD/LogD (pH 7.4): 1.35
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 42.79
Polar Surface Area: 96 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.74E-015  (Modified Grain method)
    Subcooled liquid VP: 2.17E-012 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):  150.4
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.51E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.506E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -15.575  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1234
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2374  (months      )
   Biowin4 (Primary Survey Model) :   3.3600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7985
 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):  2.89E-010 Pa (2.17E-012 mm Hg)
  Log Koa (Koawin est  ): 17.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E+004 
       Octanol/air (Koa) model:  2.6E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.4418 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.337 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    64.230003 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     25.693 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.196E-002  L/mol-sec
  Kb Half-Life at pH 8:     191.198  days   
  Kb Half-Life at pH 7:       5.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.416 (BCF = 2.607)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  6.51E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.824E+014  hours   (7.601E+012 days)
    Half-Life from Model Lake :  1.99E+015  hours   (8.292E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       4e-005          0.28         1000       
   Water     35.7            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  0.0892          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

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