ChemSpider 2D Image | 2,3-Dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl(4-methoxyphenyl)methanone | C17H15N3O2

2,3-Dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl(4-methoxyphenyl)methanone

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID678243

More details:

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

(2,3-Dihydro-benzo[d]imidazo[1,2-a]imidazol-1-yl)-(4-methoxy-phenyl)-methanone
2,3-Dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl(4-methoxyphenyl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl(4-methoxyphenyl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl(4-méthoxyphényl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-1-yl)(4-methoxyphenyl)- [ACD/Index Name]
1-(4-methoxybenzoyl)-2,3-dihydro-1H-imidazo[1,2-a]benzimidazole
1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl-(4-methoxyphenyl)methanone
1H-imidazo[1,2-a]benzimidazole, 2,3-dihydro-1-(4-methoxybenzoyl)-
440663-00-3 [RN]
imidazolidino[1,2-a]benzimidazolyl 4-methoxyphenyl ketone

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

BAS 06970583 [DBID]
IFLab1_005670 [DBID]
ZINC00264862 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 258.9±30.7 °C
Index of Refraction: 1.680
Molar Refractivity: 83.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 22.82
ACD/KOC (pH 5.5): 244.50
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.76
ACD/KOC (pH 7.4): 661.69
Polar Surface Area: 47 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 52.8±7.0 dyne/cm
Molar Volume: 221.4±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-010  (Modified Grain method)
    Subcooled liquid VP: 3.29E-008 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):  12.14
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.103E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -10.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9500
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4386  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2670
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6368
 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):  4.39E-006 Pa (3.29E-008 mm Hg)
  Log Koa (Koawin est  ): 13.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.684 
       Octanol/air (Koa) model:  23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.1822 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2633
      Log Koc:  3.420 

 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 = 2.044 (BCF = 110.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.058E+009  hours   (4.407E+007 days)
    Half-Life from Model Lake : 1.154E+010  hours   (4.808E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000268        1.15         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.964           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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