ChemSpider 2D Image | hoechst33342 | C27H28N6O

hoechst33342

  • Molecular FormulaC27H28N6O
  • Average mass452.551 Da
  • Monoisotopic mass452.232452 Da
  • ChemSpider ID1420

More details:






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

2'-(4-Ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-bibenzimidazol [German] [ACD/IUPAC Name]
2'-(4-Ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-1H,1'H-2,5'-bibenzimidazole [ACD/IUPAC Name]
2'-(4-Éthoxyphényl)-5-(4-méthyl-1-pipérazinyl)-1H,1'H-2,5'-bibenzimidazole [French] [ACD/IUPAC Name]
2'-(4-Ethoxyphenyl)-5-(4-methylpiperazin-1-yl)-1H,1'H-2,5'-bibenzimidazole
2'-(4-ethoxyphenyl)-6-(4-methylpiperazin-1-yl)-1H,3'H-2,5'-bibenzimidazole
2,5'-Bi-1H-benzimidazole, 2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)- [ACD/Index Name]
245-691-1 [EINECS]
hoechst33342
2'-(4-ethoxyphenyl)-5-(4-methyl-1-piperazinyl)-2,5'-bi-1H-benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Bio1_000386 [DBID]
Bio1_000875 [DBID]
Bio1_001364 [DBID]
Bio2_000401 [DBID]
Bio2_000881 [DBID]
C11189 [DBID]
KBio2_000481 [DBID]
KBio2_003049 [DBID]
KBio2_005617 [DBID]
KBio3_000881 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 725.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.8±35.7 °C
Index of Refraction: 1.691
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.93
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 168.26
ACD/KOC (pH 7.4): 1068.28
Polar Surface Area: 73 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 355.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-017  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  0.2238
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5381 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 :   5.33E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.071E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -17.662  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2535
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6959  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3973
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7031
 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):  4.15E-012 Pa (3.11E-014 mm Hg)
  Log Koa (Koawin est  ): 22.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E+005 
       Octanol/air (Koa) model:  2.47E+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 = 331.5367 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.229 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    :  1.933E+006
      Log Koc:  6.286 

 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 = 2.641 (BCF = 437.2)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.33E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+016  hours   (9.737E+014 days)
    Half-Life from Model Lake : 2.549E+017  hours   (1.062E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       6.33e-006       0.774        1000       
   Water     3.73            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.84            3.89e+004    0          
     Persistence Time: 8.41e+003 hr




                    

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