ChemSpider 2D Image | 8-[(Diisobutylamino)methyl]-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one | C26H31N3O3

8-[(Diisobutylamino)methyl]-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one

  • Molecular FormulaC26H31N3O3
  • Average mass433.543 Da
  • Monoisotopic mass433.236542 Da
  • ChemSpider ID3166982

More details:

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

2H-1-benzopyran-2-one, 8-[[bis(2-methylpropyl)amino]methyl]-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-
2H-1-Benzopyran-8-methanaminium, 7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-N,N-bis(2-methylpropyl)-2-oxo-, inner salt [ACD/Index Name]
8-[(Diisobutylamino)methyl]-7-hydroxy-3-(1-methyl-1H-benzimidazol-2-yl)-2H-chromen-2-one
8-[(Diisobutylammonio)methyl]-3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-olat [German] [ACD/IUPAC Name]
8-[(Diisobutylammonio)methyl]-3-(1-methyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromen-7-olate [ACD/IUPAC Name]
8-[(Diisobutylammonio)méthyl]-3-(1-méthyl-1H-benzimidazol-2-yl)-2-oxo-2H-chromén-7-olate [French] [ACD/IUPAC Name]
(3E)-8-[[bis(2-methylpropyl)amino]methyl]-3-(3-methyl-1H-benzimidazol-2-ylidene)chromene-2,7-dione
384362-95-2 [RN]
8-((diisobutylamino)methyl)-7-hydroxy-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-2H-chromen-2-one
8-[(Diisobutylamino)-methyl]-7-hydroxy-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-2-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point: 625.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.0±3.0 kJ/mol
    Flash Point: 332.1±34.3 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.15
    ACD/LogD (pH 5.5): 2.90
    ACD/BCF (pH 5.5): 24.04
    ACD/KOC (pH 5.5): 67.50
    ACD/LogD (pH 7.4): 3.91
    ACD/BCF (pH 7.4): 248.15
    ACD/KOC (pH 7.4): 696.81
    Polar Surface Area: 72 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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-016  (Modified Grain method)
    Subcooled liquid VP: 5.06E-013 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):  2.996
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1807 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 :   1.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.611E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -14.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6259
   Biowin2 (Non-Linear Model)     :   0.4055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1829  (months      )
   Biowin4 (Primary Survey Model) :   3.2029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2552
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3172
 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):  6.75E-011 Pa (5.06E-013 mm Hg)
  Log Koa (Koawin est  ): 19.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+004 
       Octanol/air (Koa) model:  5.87E+006 
   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 = 205.4019 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  1.203E+006
      Log Koc:  6.080 

 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 = 3.257 (BCF = 1806)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.646E+012  hours   (3.602E+011 days)
    Half-Life from Model Lake : 9.432E+013  hours   (3.93E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00156         0.583        1000       
   Water     5.9             1.44e+003    1000       
   Soil      69.7            2.88e+003    1000       
   Sediment  24.4            1.3e+004     0          
     Persistence Time: 3.43e+003 hr

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