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ChemSpider 2D Image | tcmdc-123507 | C19H13N5

tcmdc-123507

  • Molecular FormulaC19H13N5
  • Average mass311.340 Da
  • Monoisotopic mass311.117096 Da
  • ChemSpider ID645928

More details:

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

1H-Benzimidazole, 2,2'-(2,6-pyridinediyl)bis- [ACD/Index Name]
2,2'-(2,6-Pyridindiyl)bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-(2,6-Pyridinediyl)bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-(2,6-Pyridinediyl)bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-Pyridine-2,6-diylbis(1H-benzimidazole)
2,6-BIS(2-BENZIMIDAZOLYL)PYRIDINE
2,6-bis(benzimidazol-2-yl)pyridine
2-[6-(1H-1,3-benzodiazol-2-yl)pyridin-2-yl]-1H-1,3-benzodiazole
2-[6-(1H-benzo[d]imidazol-2-yl)-2-pyridyl]-1H-benzo[d]imidazole
28020-73-7 [RN]
More...

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

379433_ALDRICH [DBID]
AIDS262998 [DBID]
AIDS-262998 [DBID]
CCRIS 4693 [DBID]
ZINC00174021 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 664.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 311.4±27.2 °C
Index of Refraction: 1.781
Molar Refractivity: 94.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 134.50
ACD/KOC (pH 5.5): 1129.29
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.66
ACD/KOC (pH 7.4): 1248.23
Polar Surface Area: 70 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 76.1±3.0 dyne/cm
Molar Volume: 224.6±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-013  (Modified Grain method)
    Subcooled liquid VP: 5.92E-011 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):  3.221
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.525 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-016  atm-m3/mole
   Group Method:   9.09E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.971E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -14.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4448
   Biowin2 (Non-Linear Model)     :   0.0452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2970  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1572
   Biowin6 (MITI Non-Linear Model):   0.0037
 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):  7.89E-009 Pa (5.92E-011 mm Hg)
  Log Koa (Koawin est  ): 16.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  380 
       Octanol/air (Koa) model:  2.06E+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 = 126.1980 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.017 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    :  1.006E+005
      Log Koc:  5.002 

 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 = 1.468 (BCF = 29.38)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.353E+012  hours   (2.23E+011 days)
    Half-Life from Model Lake : 5.839E+013  hours   (2.433E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       4.06e-005       2.03         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.211           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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