ChemSpider 2D Image | 7-Hydroxy-2-methyl-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-4-one | C18H14N2O3

7-Hydroxy-2-methyl-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-4-one

  • Molecular FormulaC18H14N2O3
  • Average mass306.315 Da
  • Monoisotopic mass306.100433 Da
  • ChemSpider ID4537089

More details:

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

4H-1-Benzopyran-4-one, 7-hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)- [ACD/Index Name]
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-chromen-4-one [ACD/IUPAC Name]
7-Hydroxy-2-méthyl-3-(1-méthyl-1H-benzimidazol-2-yl)-4H-chromén-4-one [French] [ACD/IUPAC Name]
7-hydroxy-2-methyl-3-(1-methyl-1H-benzo[d]imidazol-2-yl)-4H-chromen-4-one
7-Hydroxy-2-methyl-3-(1-methyl-1H-benzoimidazol-2-yl)-chromen-4-one
307526-35-8 [RN]
7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)chromen-4-one
MFCD00584261

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

BAS 01057781 [DBID]
Maybridge3_003309 [DBID]
ZINC00044194 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 538.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 279.6±32.9 °C
    Index of Refraction: 1.687
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 146.76
    ACD/KOC (pH 5.5): 1171.46
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 25.01
    ACD/KOC (pH 7.4): 199.66
    Polar Surface Area: 64 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 223.1±7.0 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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-012  (Modified Grain method)
    Subcooled liquid VP: 7.46E-010 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):  57.44
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.981 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.859E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -12.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.816
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8563
   Biowin2 (Non-Linear Model)     :   0.7962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5004  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2364
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1242
 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):  9.95E-008 Pa (7.46E-010 mm Hg)
  Log Koa (Koawin est  ): 15.816
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.2 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.7576 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.234 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.249992 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4443
      Log Koc:  3.648 

 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 = 1.050 (BCF = 11.23)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.198E+011  hours   (4.994E+009 days)
    Half-Life from Model Lake : 1.307E+012  hours   (5.448E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       0.000111        0.282        1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.62            8.1e+003     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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