ChemSpider 2D Image | MFCD01948328 | C23H23N3O3

MFCD01948328

  • Molecular FormulaC23H23N3O3
  • Average mass389.447 Da
  • Monoisotopic mass389.173950 Da
  • ChemSpider ID4185707

More details:






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

2H-1-Benzopyran-2-one, 3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-
3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(3-methyl-1-piperidinyl)methyl]-2H-chromen-2-one
3-(1H-benzimidazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
3-(1H-Benzimidazol-2-yl)-8-[(3-methyl-1-piperidiniumyl)methyl]-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-8-[(3-methyl-1-piperidiniumyl)methyl]-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
3-(1H-Benzimidazol-2-yl)-8-[(3-méthyl-1-pipéridiniumyl)méthyl]-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
MFCD01948328
Piperidinium, 1-[[3-(1H-benzimidazol-2-yl)-7-hydroxy-2-oxo-2H-1-benzopyran-8-yl]methyl]-3-methyl-, inner salt [ACD/Index Name]
3-(1H-1,3-benzodiazol-2-yl)-7-hydroxy-8-[(3-methylpiperidin-1-yl)methyl]-2H-chromen-2-one
3-(1H-BENZIMIDAZOL-2-YL)-7-HO-8-((3-ME-1-PIPERIDINYL)METHYL)-2H-CHROMEN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBMicro_002510 [DBID]
ChemDiv2_003867 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density:
    Boiling Point: 652.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 99.7±3.0 kJ/mol
    Flash Point: 348.6±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.48
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.19
    ACD/LogD (pH 7.4): 2.10
    ACD/BCF (pH 7.4): 8.51
    ACD/KOC (pH 7.4): 49.55
    Polar Surface Area: 82 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) =  3.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  663.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  288.85  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.07E-016  (Modified Grain method)
        Subcooled liquid VP: 9.05E-014 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):  123.1
           log Kow used: 3.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  71.833 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Phenols
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.65E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.454E-019 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.57  (KowWin est)
      Log Kaw used:  -16.171  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.741
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6469
       Biowin2 (Non-Linear Model)     :   0.5606
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2803  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2665  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0318
       Biowin6 (MITI Non-Linear Model):   0.0057
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1598
     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):  1.21E-011 Pa (9.05E-014 mm Hg)
      Log Koa (Koawin est  ): 19.741
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.49E+005 
           Octanol/air (Koa) model:  1.35E+007 
       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 = 205.7528 E-12 cm3/molecule-sec
          Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.624 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
          Half-Life =     0.045 Days (at 7E11 mol/cm3)
          Half-Life =      1.091 Hrs
       Reaction With Nitrate Radicals May Be Important!
       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    :  2.909E+005
          Log Koc:  5.464 
    
     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 = 2.049 (BCF = 111.9)
           log Kow used: 3.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.65E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.003E+014  hours   (2.918E+013 days)
        Half-Life from Model Lake : 7.639E+015  hours   (3.183E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:              14.72  percent
        Total biodegradation:        0.20  percent
        Total sludge adsorption:    14.53  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       0.000249        0.582        1000       
       Water     11.6            900          1000       
       Soil      87.4            1.8e+003     1000       
       Sediment  0.989           8.1e+003     0          
         Persistence Time: 1.83e+003 hr
    
    
    
    
                        

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