ChemSpider 2D Image | 1,1'-(1,3-Propanediyl)bis(1H-benzimidazole) | C17H16N4

1,1'-(1,3-Propanediyl)bis(1H-benzimidazole)

  • Molecular FormulaC17H16N4
  • Average mass276.336 Da
  • Monoisotopic mass276.137512 Da
  • ChemSpider ID2990234

More details:

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

1,1'-(1,3-Propandiyl)bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
1,1'-(1,3-Propanediyl)bis(1H-benzimidazole) [ACD/IUPAC Name]
1,1'-(1,3-Propanediyl)bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
1-[3-(1,3-benzodiazol-1-yl)propyl]-1,3-benzodiazole
1-[3-(1H-1,3-benzodiazol-1-yl)propyl]-1H-1,3-benzodiazole
1H-Benzimidazole, 1,1'-(1,3-propanediyl)bis- [ACD/Index Name]
1,1'-(1,3-propanediyl)bis(benzimidazole)
1,1'-propane-1,3-diylbis(1H-benzimidazole)
1-[3-(benzimidazol-1-yl)propyl]benzimidazole
39677-02-6 [RN]

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

ZINC03153940 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 260.2±32.9 °C
Index of Refraction: 1.684
Molar Refractivity: 84.7±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 24.27
ACD/KOC (pH 5.5): 245.13
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.23
ACD/KOC (pH 7.4): 769.79
Polar Surface Area: 36 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 223.2±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-009  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  0.8797
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.629E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6160
   Biowin2 (Non-Linear Model)     :   0.2859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5885  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1204
   Biowin6 (MITI Non-Linear Model):   0.0492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0402
 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):  1.15E-005 Pa (8.63E-008 mm Hg)
  Log Koa (Koawin est  ): 10.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.261 
       Octanol/air (Koa) model:  0.0211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.904 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  0.628 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7107 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.929 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.705E+004
      Log Koc:  4.232 

 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 = 2.159 (BCF = 144.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.666E+005  hours   (2.778E+004 days)
    Half-Life from Model Lake : 7.272E+006  hours   (3.03E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0678          3.39         1000       
   Water     14.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  1.7             8.1e+003     0          
     Persistence Time: 1.38e+003 hr

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