ChemSpider 2D Image | 6-(4-Methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-1H,3'H-2,5'-bibenzimidazole | C28H30N6O

6-(4-Methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-1H,3'H-2,5'-bibenzimidazole

  • Molecular FormulaC28H30N6O
  • Average mass466.577 Da
  • Monoisotopic mass466.248108 Da
  • ChemSpider ID168004

More details:






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

2,6'-Bi-1H-benzimidazole, 6-(4-methyl-1-piperazinyl)-2'-(4-propoxyphenyl)- [ACD/Index Name]
6-(4-Methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-1H,3'H-2,5'-bibenzimidazol [German] [ACD/IUPAC Name]
6-(4-Methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-1H,3'H-2,5'-bibenzimidazole [ACD/IUPAC Name]
6-(4-Méthyl-1-pipérazinyl)-2'-(4-propoxyphényl)-1H,3'H-2,5'-bibenzimidazole [French] [ACD/IUPAC Name]
2,5'-Bi-1H-benzimidazole, 5-(4-methyl-1-piperazinyl)-2'-(4-propoxyphenyl)-
2,5'-Bibenzimidazole, 5-(4-methyl-1-piperazinyl)-2'-(p-propoxyphenyl)-
2,5'-BIBENZO[D]IMIDAZOLE,5-(4-METHYL-(PIPERAZIN-1-YL))-2'-(P-PROPOXYPHENYL)-
23491-51-2 [RN]
6-(4-METHYLPIPERAZIN-1-YL)-2'-(4-PROPOXYPHENYL)-1H,3'H-2,5'-BIBENZIMIDAZOLE
98112-81-3 [RN]
More...

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

H 33378 [DBID]
H-33378 [DBID]
Hoe 33378 [DBID]
Hoe-33378 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 730.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.7±3.0 kJ/mol
Flash Point: 395.8±35.7 °C
Index of Refraction: 1.681
Molar Refractivity: 140.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.75
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 258.70
ACD/KOC (pH 7.4): 1384.60
Polar Surface Area: 73 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 59.8±3.0 dyne/cm
Molar Volume: 371.7±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-018  (Modified Grain method)
    Subcooled liquid VP: 1.51E-014 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):  0.06944
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46049 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.614E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -17.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2468
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6003  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6757  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3897
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6771
 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):  2.01E-012 Pa (1.51E-014 mm Hg)
  Log Koa (Koawin est  ): 22.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+006 
       Octanol/air (Koa) model:  5.73E+009 
   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 = 335.8074 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.933 Min
   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    :  3.565E+006
      Log Koc:  6.552 

 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 = 3.019 (BCF = 1044)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.786E+016  hours   (7.443E+014 days)
    Half-Life from Model Lake : 1.949E+017  hours   (8.119E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       1.65e-005       0.764        1000       
   Water     3.17            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  10.5            3.89e+004    0          
     Persistence Time: 9.08e+003 hr




                    

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