ChemSpider 2D Image | 2-[(1H-Benzimidazol-2-ylamino)methyl]-4-bromophenol | C14H12BrN3O

2-[(1H-Benzimidazol-2-ylamino)methyl]-4-bromophenol

  • Molecular FormulaC14H12BrN3O
  • Average mass318.169 Da
  • Monoisotopic mass317.016357 Da
  • ChemSpider ID624000

More details:

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

2-[(1H-Benzimidazol-2-ylamino)methyl]-4-bromophenol [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylamino)méthyl]-4-bromophénol [French] [ACD/IUPAC Name]
2-[(1H-Benzimidazol-2-ylamino)methyl]-4-bromphenol [German] [ACD/IUPAC Name]
Phenol, 2-[(1H-benzimidazol-2-ylamino)methyl]-4-bromo- [ACD/Index Name]
2-[(1H-3,1-benzimidazol-3-ium-2-ylamino)methyl]-4-bromophenolate
371219-81-7 [RN]
4-bromo-2-(1,3-dihydrobenzimidazol-2-ylideneazaniumylmethyl)phenolate
AC1LENXJ
AGN-PC-0JVCJ3
BRD-K12425393-001-01-3
More...

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

ZINC00111412 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 537.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.4±3.0 kJ/mol
    Flash Point: 278.6±32.9 °C
    Index of Refraction: 1.788
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.39
    ACD/BCF (pH 5.5): 19.39
    ACD/KOC (pH 5.5): 128.63
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 274.03
    ACD/KOC (pH 7.4): 1817.61
    Polar Surface Area: 61 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 76.4±3.0 dyne/cm
    Molar Volume: 189.9±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-009 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):  62.17
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1105.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.801E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -13.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3678
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1665  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1593
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0364
 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):  1.65E-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.4637 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.734E+004
      Log Koc:  4.437 

 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 = 1.796 (BCF = 62.58)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+012  hours   (4.571E+010 days)
    Half-Life from Model Lake : 1.197E+013  hours   (4.986E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       7.47e-006       1.16         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.476           8.1e+003     0          
     Persistence Time: 1.81e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement