ChemSpider 2D Image | Ro 90-7501 | C20H16N6

Ro 90-7501

  • Molecular FormulaC20H16N6
  • Average mass340.381 Da
  • Monoisotopic mass340.143646 Da
  • ChemSpider ID719984

More details:

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

[2,5'-Bi-1H-benzimidazol]-5-amine, 2'-(4-aminophenyl)- [ACD/Index Name]
2'-(4-Aminophenyl)-[2,5'-bi-1H-benzimidazol]-5-amine
2'-(4-Aminophenyl)-1H,1'H-2,5'-bibenzimidazol-5-amin [German] [ACD/IUPAC Name]
2'-(4-Aminophenyl)-1H,1'H-2,5'-bibenzimidazol-5-amine [ACD/IUPAC Name]
2'-(4-Aminophényl)-1H,1'H-2,5'-bibenzimidazol-5-amine [French] [ACD/IUPAC Name]
2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine
293762-45-5 [RN]
MFCD00367977
Ro 90-7501
[293762-45-5] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/09405007 [DBID]
BAS 03420670 [DBID]
CBDivE_006377 [DBID]
R0529_SIGMA [DBID]
ZINC01301450 [DBID]
ZINC04579250 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Amyloid Beta Peptides Tocris Bioscience 2408
      Cell Biology Tocris Bioscience 2408
      Cell Metabolism Tocris Bioscience 2408
      Inhibitor of A?42 fibril formation Tocris Bioscience 2408
      Inhibitor of Abeta42 fibril formation Tocris Bioscience 2408
      Inhibitor of amyloid ?42 (A?42) fibril assembly; reduces A?42-induced toxicity (EC50 = 2 ?M). Tocris Bioscience 2408
      Inhibitor of amyloid beta42 (Abeta42) fibril assembly; reduces Abeta42-induced toxicity (EC50 = 2 muM). Tocris Bioscience 2408

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 109.5±3.0 kJ/mol
Flash Point: 449.1±22.9 °C
Index of Refraction: 1.842
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 2.47
ACD/KOC (pH 5.5): 41.77
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 204.97
Polar Surface Area: 109 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 87.2±3.0 dyne/cm
Molar Volume: 235.9±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  683.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-016  (Modified Grain method)
    Subcooled liquid VP: 4.65E-013 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):  7.702
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.6369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-020  atm-m3/mole
   Group Method:   1.34E-023  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.425E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -18.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1180
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1771  (months      )
   Biowin4 (Primary Survey Model) :   3.1399  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5337
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6739
 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):  6.2E-011 Pa (4.65E-013 mm Hg)
  Log Koa (Koawin est  ): 20.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E+004 
       Octanol/air (Koa) model:  4.83E+007 
   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 = 276.9024 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.812 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    :  4.408E+004
      Log Koc:  4.644 

 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 = 0.971 (BCF = 9.355)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.871E+016  hours   (2.446E+015 days)
    Half-Life from Model Lake : 6.404E+017  hours   (2.668E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       5.21e-007       0.927        1000       
   Water     19.7            1.44e+003    1000       
   Soil      80.2            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 2.06e+003 hr

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