ChemSpider 2D Image | 2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone | C16H17N3O

2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone

  • Molecular FormulaC16H17N3O
  • Average mass267.326 Da
  • Monoisotopic mass267.137177 Da
  • ChemSpider ID117342

More details:

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

2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanon [German] [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)methanone [ACD/IUPAC Name]
2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tétrahydro-1H-benzimidazol-6-yl)méthanone [French] [ACD/IUPAC Name]
Methanone, (2,3-dihydro-1H-indol-1-yl)(4,5,6,7-tetrahydro-1H-benzimidazol-6-yl)- [ACD/Index Name]
indolin-1-yl(4,5,6,7-tetrahydro-1H-benzo[d]imidazol-5-yl)methanone

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 324.8±31.5 °C
    Index of Refraction: 1.659
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.21
    ACD/LogD (pH 5.5): 0.61
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.74
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 20.54
    ACD/KOC (pH 7.4): 235.30
    Polar Surface Area: 49 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 204.7±3.0 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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-010  (Modified Grain method)
    Subcooled liquid VP: 4.59E-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):  144.6
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  267.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.265E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -9.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9944
   Biowin2 (Non-Linear Model)     :   0.9743
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3296  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0306
   Biowin6 (MITI Non-Linear Model):   0.0233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7749
 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):  6.12E-006 Pa (4.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.49 
       Octanol/air (Koa) model:  0.611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7847 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1482
      Log Koc:  3.171 

 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 = 1.209 (BCF = 16.16)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.223E+008  hours   (1.343E+007 days)
    Half-Life from Model Lake : 3.516E+009  hours   (1.465E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.000676        3.06         1000       
   Water     16.3            900          1000       
   Soil      83.6            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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