ChemSpider 2D Image | 1,3-Bis[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one | C20H11F6N3O

1,3-Bis[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

  • Molecular FormulaC20H11F6N3O
  • Average mass423.311 Da
  • Monoisotopic mass423.080627 Da
  • ChemSpider ID9537166

More details:

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

1,3-Bis[3-(trifluormethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-on [German] [ACD/IUPAC Name]
1,3-Bis[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [ACD/IUPAC Name]
1,3-Bis[3-(trifluorométhyl)phényl]-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one [French] [ACD/IUPAC Name]
2H-Imidazo[4,5-b]pyridin-2-one, 1,3-dihydro-1,3-bis[3-(trifluoromethyl)phenyl]- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 490.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.3±31.5 °C
Index of Refraction: 1.567
Molar Refractivity: 93.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.36
ACD/BCF (pH 5.5): 1201.83
ACD/KOC (pH 5.5): 5573.30
ACD/LogD (pH 7.4): 4.36
ACD/BCF (pH 7.4): 1202.20
ACD/KOC (pH 7.4): 5575.03
Polar Surface Area: 36 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 285.8±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.39E-009  (Modified Grain method)
    Subcooled liquid VP: 4.05E-007 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):  0.03809
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0096913 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.081E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -7.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6494
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0236  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6694  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3861
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4274
 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):  5.4E-005 Pa (4.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0556 
       Octanol/air (Koa) model:  1.69 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.667 
       Mackay model           :  0.816 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9905 E-12 cm3/molecule-sec
      Half-Life =     2.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.742 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.545E+006
      Log Koc:  6.406 

 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 = 3.592 (BCF = 3908)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.126E+005  hours   (3.802E+004 days)
    Half-Life from Model Lake : 9.956E+006  hours   (4.148E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.00556         51.4         1000       
   Water     1.86            4.32e+003    1000       
   Soil      68.8            8.64e+003    1000       
   Sediment  29.3            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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