ChemSpider 2D Image | adibendan | C16H14N4O

adibendan

  • Molecular FormulaC16H14N4O
  • Average mass278.309 Da
  • Monoisotopic mass278.116760 Da
  • ChemSpider ID59277

More details:

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

100510-33-6 [RN]
5,7-Dihydro-7,7-dimethyl-2-(4-pyridyl)pyrrolo[2,3-f]benzimidazol-6(3H)-one
7,7-Dimethyl-2-(4-pyridinyl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-on [German] [ACD/IUPAC Name]
7,7-Dimethyl-2-(4-pyridinyl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-one [ACD/IUPAC Name]
7,7-Diméthyl-2-(4-pyridinyl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-one [French] [ACD/IUPAC Name]
7,7-Dimethyl-2-(pyridin-4-yl)-5,7-dihydroimidazo[4,5-f]indol-6(1H)-one
7,7-dimethyl-2-(pyridin-4-yl)-5,7-dihydroimidazo[4,5-f]indol-6(3H)-one
adibendan [INN] [Wiki]
Adibendanum [Latin]
E87N3L27KX
More...

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

6102 [DBID]
BM-14478 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 10.99
ACD/KOC (pH 5.5): 183.40
ACD/LogD (pH 7.4): 1.78
ACD/BCF (pH 7.4): 13.25
ACD/KOC (pH 7.4): 221.06
Polar Surface Area: 71 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 58.8±3.0 dyne/cm
Molar Volume: 213.6±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-013  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  543.9
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1697.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -14.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4867
   Biowin2 (Non-Linear Model)     :   0.1661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1036  (months      )
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0950
   Biowin6 (MITI Non-Linear Model):   0.0194
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1567
 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):  2.6E-008 Pa (1.95E-010 mm Hg)
  Log Koa (Koawin est  ): 16.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  1.18E+004 
   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 = 120.7051 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.559E+004
      Log Koc:  4.193 

 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 = 0.633 (BCF = 4.299)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+013  hours   (1.491E+012 days)
    Half-Life from Model Lake : 3.903E+014  hours   (1.626E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       1.74e-006       2.13         1000       
   Water     29.3            1.44e+003    1000       
   Soil      70.6            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

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