ChemSpider 2D Image | (5-Bromo-6-oxo-1-phenyl-1,6-dihydro-4-pyridazinyl)(1-ethyl-1H-benzimidazol-2-yl)acetonitrile | C21H16BrN5O

(5-Bromo-6-oxo-1-phenyl-1,6-dihydro-4-pyridazinyl)(1-ethyl-1H-benzimidazol-2-yl)acetonitrile

  • Molecular FormulaC21H16BrN5O
  • Average mass434.289 Da
  • Monoisotopic mass433.053802 Da
  • ChemSpider ID12197132

More details:

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

(5-Brom-6-oxo-1-phenyl-1,6-dihydro-4-pyridazinyl)(1-ethyl-1H-benzimidazol-2-yl)acetonitril [German] [ACD/IUPAC Name]
(5-Bromo-6-oxo-1-phenyl-1,6-dihydro-4-pyridazinyl)(1-ethyl-1H-benzimidazol-2-yl)acetonitrile [ACD/IUPAC Name]
(5-Bromo-6-oxo-1-phényl-1,6-dihydro-4-pyridazinyl)(1-éthyl-1H-benzimidazol-2-yl)acétonitrile [French] [ACD/IUPAC Name]
(5-bromo-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)(1-ethyl-1H-benzimidazol-2-yl)acetonitrile
1H-Benzimidazole-2-acetonitrile, α-(5-bromo-1,6-dihydro-6-oxo-1-phenyl-4-pyridazinyl)-1-ethyl- [ACD/Index Name]
2-(5-bromo-6-oxo-1-phenyl-1,6-dihydropyridazin-4-yl)-2-(1-ethyl-1H-1,3-benzodiazol-2-yl)acetonitrile

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

Density: 1.5±0.1 g/cm3
Boiling Point: 585.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.7±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 113.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 313.77
ACD/KOC (pH 5.5): 2078.33
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 342.51
ACD/KOC (pH 7.4): 2268.70
Polar Surface Area: 74 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 293.2±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):  648.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.61E-015  (Modified Grain method)
    Subcooled liquid VP: 3.9E-012 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):  0.9322
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4028 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Halides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.439E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -13.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9297
   Biowin2 (Non-Linear Model)     :   0.2390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2080  (months      )
   Biowin4 (Primary Survey Model) :   3.1962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2850
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5734
 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):  5.2E-010 Pa (3.9E-012 mm Hg)
  Log Koa (Koawin est  ): 17.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.77E+003 
       Octanol/air (Koa) model:  2.56E+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 = 106.2402 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.208 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.035125 E-17 cm3/molecule-sec
      Half-Life =     1.107 Days (at 7E11 mol/cm3)
      Half-Life =     26.571 Hrs
   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    :  4.042E+004
      Log Koc:  4.607 

 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 = 2.039 (BCF = 109.3)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+012  hours   (5.967E+010 days)
    Half-Life from Model Lake : 1.562E+013  hours   (6.509E+011 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       0.00182         2.22         1000       
   Water     9.24            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.926           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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