ChemSpider 2D Image | 2-[(E)-(1H-3,1-Benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate | C14H10BrN3O

2-[(E)-(1H-3,1-Benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate

  • Molecular FormulaC14H10BrN3O
  • Average mass316.153 Da
  • Monoisotopic mass315.000702 Da
  • ChemSpider ID21343512

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-(1H-3,1-Benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate [ACD/IUPAC Name]
2-[(E)-(1H-3,1-Benzimidazol-3-ium-1-ylimino)méthyl]-4-bromophénolate [French] [ACD/IUPAC Name]
2-[(E)-(1H-3,1-Benzimidazol-3-ium-1-ylimino)methyl]-4-bromphenolat [German] [ACD/IUPAC Name]
Phenol, 2-[(E)-(1H-benzimidazol-1-ylimino)methyl]-4-bromo- [ACD/Index Name]
(E)-2-(((1H-benzo[d]imidazol-1-yl)imino)methyl)-4-bromophenol
81949-19-1 [RN]

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

    Density:
    Boiling Point: 491.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 251.1±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 412.04
    ACD/KOC (pH 5.5): 2552.66
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 226.06
    ACD/KOC (pH 7.4): 1400.49
    Polar Surface Area: 54 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-010  (Modified Grain method)
    Subcooled liquid VP: 2.03E-008 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):  137.4
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1792.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.841E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6025
   Biowin2 (Non-Linear Model)     :   0.0953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2778  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1865
 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):  2.71E-006 Pa (2.03E-008 mm Hg)
  Log Koa (Koawin est  ): 13.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11 
       Octanol/air (Koa) model:  3.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.5748 E-12 cm3/molecule-sec
      Half-Life =     0.216 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.715E+004
      Log Koc:  4.570 

 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 = 1.497 (BCF = 31.38)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.729E+008  hours   (4.054E+007 days)
    Half-Life from Model Lake : 1.061E+010  hours   (4.422E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000488        5.18         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.222           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


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