ChemSpider 2D Image | 2,2'-[3-(3-Methoxyphenyl)-1,2-propanediyl]bis(1H-benzimidazole) | C24H22N4O

2,2'-[3-(3-Methoxyphenyl)-1,2-propanediyl]bis(1H-benzimidazole)

  • Molecular FormulaC24H22N4O
  • Average mass382.458 Da
  • Monoisotopic mass382.179352 Da
  • ChemSpider ID2114862

More details:

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

1H-Benzimidazole, 2,2'-[1-[(3-methoxyphenyl)methyl]-1,2-ethanediyl]bis- [ACD/Index Name]
2,2'-(3-(3-methoxyphenyl)propane-1,2-diyl)bis(1H-benzo[d]imidazole)
2,2'-[3-(3-Methoxyphenyl)-1,2-propandiyl]bis(1H-benzimidazol) [German] [ACD/IUPAC Name]
2,2'-[3-(3-Methoxyphenyl)-1,2-propanediyl]bis(1H-benzimidazole) [ACD/IUPAC Name]
2,2'-[3-(3-Méthoxyphényl)-1,2-propanediyl]bis(1H-benzimidazole) [French] [ACD/IUPAC Name]
2,2'-[3-(3-Methoxyphenyl)propane-1,2-diyl]bis(1H-benzimidazole)
1-(2,3-dibenzimidazol-2-ylpropyl)-3-methoxybenzene
2,2'-[3-(3-methoxyphenyl)-1,2-propanediyl]bis-1H-benzimidazole
2-[1-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)propan-2-yl]-1H-benzimidazole
2-[2-(1H-benzimidazol-2-yl)-1-(3-methoxybenzyl)ethyl]-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/34042022 [DBID]
BAS 00216126 [DBID]
TimTec1_006997 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 715.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 100.9±3.0 kJ/mol
    Flash Point: 241.1±23.1 °C
    Index of Refraction: 1.719
    Molar Refractivity: 116.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.41
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 80.72
    ACD/KOC (pH 5.5): 482.41
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 472.45
    ACD/KOC (pH 7.4): 2823.60
    Polar Surface Area: 67 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 296.2±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-014  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  0.007049
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0072769 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.970E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -12.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8614
   Biowin2 (Non-Linear Model)     :   0.8260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.1675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2526
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5356
 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):  2.68E-009 Pa (2.01E-011 mm Hg)
  Log Koa (Koawin est  ): 17.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+003 
       Octanol/air (Koa) model:  8.65E+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 = 234.3599 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 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    :  4.399E+005
      Log Koc:  5.643 

 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 = 3.480 (BCF = 3021)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.123E+010  hours   (2.551E+009 days)
    Half-Life from Model Lake :  6.68E+011  hours   (2.783E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.00393         1.1          1000       
   Water     4.67            1.44e+003    1000       
   Soil      60.4            2.88e+003    1000       
   Sediment  35              1.3e+004     0          
     Persistence Time: 3.77e+003 hr

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