ChemSpider 2D Image | 1-EBIO | C9H10N2O

1-EBIO

  • Molecular FormulaC9H10N2O
  • Average mass162.189 Da
  • Monoisotopic mass162.079315 Da
  • ChemSpider ID74291

More details:






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

10045-45-1 [RN]
1-EBIO
1-Ethyl-1,3-dihydro-2H-benzimidazol-2-on [German] [ACD/IUPAC Name]
1-Ethyl-1,3-dihydro-2H-benzimidazol-2-one [ACD/IUPAC Name]
1-Éthyl-1,3-dihydro-2H-benzimidazol-2-one [French] [ACD/IUPAC Name]
1-Ethyl-2-benzimidazolinone
1-ETHYLBENZIMIDAZOLINONE
233-148-1 [EINECS]
2H-Benzimidazol-2-one, 1-ethyl-1,3-dihydro- [ACD/Index Name]
MFCD00005715 [MDL number]
More...

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

M82W79SS4W [DBID]
C13840 [DBID]
CCRIS 4693 [DBID]
NCGC00024958-01 [DBID]
Tocris-1041 [DBID]
UNII:M82W79SS4W [DBID]
UNII-M82W79SS4W [DBID]
ZINC02564009 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-22396]
    • Safety:

      20/21/22 Novochemy [NC-22396]
      20/21/36/37/39 Novochemy [NC-22396]
      5 Axon Medchem 1313
      GHS07; GHS09 Novochemy [NC-22396]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1313
      H304; H332 Novochemy [NC-22396]
      IRRITANT Matrix Scientific 065492
      no pictogram Axon Medchem 1313
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1313
      P309+P311; P211; P242 Novochemy [NC-22396]
      R22 Novochemy [NC-22396]
      Warning Novochemy [NC-22396]
      Warning Axon Medchem 1313
    • Target Organs:

      Calcium Channel agonist TargetMol T2604
    • Bio Activity:

      Activator of epithelial KCa channels Tocris Bioscience 1041
      Activator of epithelial KCa channels, stimulates a large and sustained trans-epithelial Cl- secretory response across T84 monolayers. Induces hyperpolarization to the same magnitude as ACh in aortic v alue endothelial cells. Promotes embryonic stem cell (ESC) differentiation into cardiomyocytes. Tocris Bioscience 1041
      Activator of epithelial KCa channels, stimulates a large and sustained trans-epithelial Cl- secretory response across T84 monolayers. Induces hyperpolarization to the same magnitude as ACh in aortic value endothelial cells. Promotes embryonic stem cell (ESC) differentiation into cardiomyocytes. Tocris Bioscience 1041
      Biochemicals & small molecules/Agonists & activators Hello Bio [HB1045]
      Ca2+-Activated Potassium Channels Tocris Bioscience 1041
      Calcium Channel TargetMol T2604
      Cell process/Stem cells/Differentiation Hello Bio [HB1045]
      Epithelial K<sub>Ca</sub> channel activator (K<sub>0.5</sub> = 84 &micro;M for K<sub>Ca</sub>3.1 channels). Hyperpolarises aortic valve endothelial cells to the same extent as acetylcholine. Also promotes embroyonic stem cell (ESC) differentiation into cardiomyocytes. Displays vasodilation and anticonvulsant properties. Hello Bio [HB1045]
      Epithelial K<sub>Ca</sub> channel activator. Promotes ESC differentiation into cardiomyocytes. Hello Bio [HB1045]
      Ion Channels Tocris Bioscience 1041
      Ion channels/Voltage-gated ion channel/Potassium Channels/Calcium activated (K<sub>Ca</sub>) Hello Bio [HB1045]
      Membrane Transporter/Ion Channel TargetMol T2604
      Potassium Channels Tocris Bioscience 1041
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.566
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.23
ACD/KOC (pH 5.5): 196.59
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.23
ACD/KOC (pH 7.4): 196.59
Polar Surface Area: 32 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 139.7±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000442 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):  3351
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  103.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.235E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -6.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6703
   Biowin2 (Non-Linear Model)     :   0.6694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8407  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3123
   Biowin6 (MITI Non-Linear Model):   0.2267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.0589 Pa (0.000442 mm Hg)
  Log Koa (Koawin est  ): 7.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E-005 
       Octanol/air (Koa) model:  1.45E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00184 
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  0.00116 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3118 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.878 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00295 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.02
      Log Koc:  1.898 

 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 = 0.472 (BCF = 2.967)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.443E+004  hours   (2268 days)
    Half-Life from Model Lake : 5.939E+005  hours   (2.474E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.226           9.76         1000       
   Water     30.7            360          1000       
   Soil      69              720          1000       
   Sediment  0.0738          3.24e+003    0          
     Persistence Time: 573 hr




                    

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