ChemSpider 2D Image | 7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ylmethyl)-2H-chromen-2-one | C22H21N3O4

7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ylmethyl)-2H-chromen-2-one

  • Molecular FormulaC22H21N3O4
  • Average mass391.420 Da
  • Monoisotopic mass391.153198 Da
  • ChemSpider ID3489454

More details:

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

2H-1-Benzopyran-2-one, 7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(4-morpholinylmethyl)-
3-(1-Methyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
3-(1-Methyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
3-(1-Méthyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ium-4-ylméthyl)-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-8-(morpholin-4-ylmethyl)-2H-chromen-2-one
Morpholinium, 4-[[7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-1-benzopyran-8-yl]methyl]-, inner salt [ACD/Index Name]
(3E)-3-(3-methyl-1H-benzimidazol-2-ylidene)-8-(morpholin-4-ylmethyl)chromene-2,7-dione
3-(1-methylbenzimidazol-2-yl)-8-(morpholin-4-ium-4-ylmethyl)-2-oxochromen-7-olate
3-(3-methyl-1H-benzimidazol-2-ylidene)-8-(morpholin-4-ylmethyl)chromene-2,7-dione
301308-68-9 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 658.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.4±3.0 kJ/mol
    Flash Point: 351.8±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 13.13
    ACD/KOC (pH 5.5): 146.63
    ACD/LogD (pH 7.4): 2.13
    ACD/BCF (pH 7.4): 19.01
    ACD/KOC (pH 7.4): 212.33
    Polar Surface Area: 81 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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-017  (Modified Grain method)
    Subcooled liquid VP: 6.81E-015 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):  502.2
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.097E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -14.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3415
   Biowin2 (Non-Linear Model)     :   0.0472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1493
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3273
 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):  9.08E-013 Pa (6.81E-015 mm Hg)
  Log Koa (Koawin est  ): 15.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+006 
       Octanol/air (Koa) model:  2.32E+003 
   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 = 432.7358 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.796 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    72.900002 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     22.637 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    :  149.3
      Log Koc:  2.174 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.69E+013  hours   (1.954E+012 days)
    Half-Life from Model Lake : 5.116E+014  hours   (2.132E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0142          0.231        1000       
   Water     46.9            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 684 hr

    Click to predict properties on the Chemicalize site


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