ChemSpider 2D Image | 2,2'-(1,3-Propanediyl)bis(6-nitro-1H-benzimidazole) | C17H14N6O4

2,2'-(1,3-Propanediyl)bis(6-nitro-1H-benzimidazole)

  • Molecular FormulaC17H14N6O4
  • Average mass366.331 Da
  • Monoisotopic mass366.107666 Da
  • ChemSpider ID2351802

More details:






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

1H-Benzimidazole, 2,2'-(1,3-propanediyl)bis[6-nitro- [ACD/Index Name]
2,2'-(1,3-Propandiyl)bis(6-nitro-1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-(1,3-Propanediyl)bis(6-nitro-1H-benzimidazole) [ACD/IUPAC Name]
2,2'-(1,3-Propanediyl)bis(6-nitro-1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-propane-1,3-diylbis(5-nitro-1H-benzimidazole)
51877-67-9 [RN]
6-nitro-2-[3-(6-nitro-1H-benzimidazol-2-yl)propyl]-1H-benzimidazole
VU0288367-3

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

BAS 00255215 [DBID]
ZINC04257017 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 777.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 109.2±3.0 kJ/mol
Flash Point: 424.3±28.7 °C
Index of Refraction: 1.784
Molar Refractivity: 98.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.54
ACD/KOC (pH 5.5): 420.39
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.32
ACD/KOC (pH 7.4): 442.78
Polar Surface Area: 149 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 89.9±3.0 dyne/cm
Molar Volume: 234.5±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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-023  (Modified Grain method)
    Subcooled liquid VP: 9.78E-020 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):  16.07
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.955E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -24.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3770
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0681  (months      )
   Biowin4 (Primary Survey Model) :   3.0723  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5902
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6059
 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):  1.3E-017 Pa (9.78E-020 mm Hg)
  Log Koa (Koawin est  ): 25.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E+011 
       Octanol/air (Koa) model:  5.02E+012 
   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 =  23.6479 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.428 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    :  9.318E+004
      Log Koc:  4.969 

 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 = 0.184 (BCF = 1.529)
       log Kow used: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.64E+022  hours   (2.767E+021 days)
    Half-Life from Model Lake : 7.244E+023  hours   (3.018E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       4.96e-006       10.9         1000       
   Water     41.2            1.44e+003    1000       
   Soil      58.7            2.88e+003    1000       
   Sediment  0.0914          1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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