ChemSpider 2D Image | 2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-benzimidazole) | C24H22N4

2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-benzimidazole)

  • Molecular FormulaC24H22N4
  • Average mass366.458 Da
  • Monoisotopic mass366.184448 Da
  • ChemSpider ID945298

More details:






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

1H-Benzimidazole, 2,2'-[(2,5-dimethyl-1,4-phenylene)bis(methylene)]bis- [ACD/Index Name]
2,2'-[(2,5-Dimethyl-1,4-phenylen)dimethylen]bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-[(2,5-Dimethyl-1,4-phenylene)bis(methylene)]bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-[(2,5-Diméthyl-1,4-phénylène)diméthylène]bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-[(2,5-dimethyl-1,4-phenylene)di(methylene)]bis-1H-benzimidazole
2,2'-[(2,5-dimethylbenzene-1,4-diyl)dimethanediyl]bis(1H-benzimidazole)
2-[[4-(1H-benzimidazol-2-ylmethyl)-2,5-dimethylphenyl]methyl]-1H-benzimidazole
332056-27-6 [RN]
AC1LLFY1
AGN-PC-0K0NG5
More...

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

BAS 00874175 [DBID]
ZINC00842898 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 720.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 325.6±25.8 °C
Index of Refraction: 1.719
Molar Refractivity: 115.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 1489.77
ACD/KOC (pH 5.5): 3404.98
ACD/LogD (pH 7.4): 5.75
ACD/BCF (pH 7.4): 13720.28
ACD/KOC (pH 7.4): 31358.62
Polar Surface Area: 57 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 62.0±3.0 dyne/cm
Molar Volume: 292.1±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) =  6.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-014  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.002449
       log Kow used: 6.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0027828 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.08  (KowWin est)
  Log Kaw used:  -11.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7918
   Biowin2 (Non-Linear Model)     :   0.5283
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0899  (months      )
   Biowin4 (Primary Survey Model) :   3.0449  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3244
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1053
 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):  3.65E-009 Pa (2.74E-011 mm Hg)
  Log Koa (Koawin est  ): 17.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  821 
       Octanol/air (Koa) model:  2.99E+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 = 199.9395 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 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    :  8.972E+005
      Log Koc:  5.953 

 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 = 3.982 (BCF = 9602)
       log Kow used: 6.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.651E+009  hours   (1.938E+008 days)
    Half-Life from Model Lake : 5.073E+010  hours   (2.114E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              92.47  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.70  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       0.0105          1.28         1000       
   Water     2.6             1.44e+003    1000       
   Soil      40.3            2.88e+003    1000       
   Sediment  57.1            1.3e+004     0          
     Persistence Time: 4.26e+003 hr




                    

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