ChemSpider 2D Image | 1H-Benzimidazol-1-yl(4-bromophenyl)methanone | C14H9BrN2O

1H-Benzimidazol-1-yl(4-bromophenyl)methanone

  • Molecular FormulaC14H9BrN2O
  • Average mass301.138 Da
  • Monoisotopic mass299.989807 Da
  • ChemSpider ID648301

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

1H-Benzimidazol-1-yl(4-bromophenyl)methanone [ACD/IUPAC Name]
1H-Benzimidazol-1-yl(4-bromophényl)méthanone [French] [ACD/IUPAC Name]
1H-Benzimidazol-1-yl(4-bromphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, 1H-benzimidazol-1-yl(4-bromophenyl)- [ACD/Index Name]
1-(4-bromobenzoyl)-1H-benzimidazole
1H-1,3-benzimidazol-1-yl(4-bromophenyl)methanone
1H-benzimidazole, 1-(4-bromobenzoyl)-
benzimidazol-1-yl-(4-bromophenyl)methanone
Benzoimidazol-1-yl-(4-bromo-phenyl)-methanone
c14h9brn2o
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_013109 [DBID]
ZINC00180142 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 464.0±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.5±3.0 kJ/mol
Flash Point: 234.4±29.3 °C
Index of Refraction: 1.681
Molar Refractivity: 74.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 181.01
ACD/KOC (pH 5.5): 1437.56
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 181.09
ACD/KOC (pH 7.4): 1438.15
Polar Surface Area: 35 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 52.9±7.0 dyne/cm
Molar Volume: 197.8±7.0 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) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-008  (Modified Grain method)
    Subcooled liquid VP: 7.17E-007 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):  10.42
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.921E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  -6.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4938
   Biowin2 (Non-Linear Model)     :   0.0500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0570
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  9.56E-005 Pa (7.17E-007 mm Hg)
  Log Koa (Koawin est  ): 9.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0314 
       Octanol/air (Koa) model:  0.0018 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.531 
       Mackay model           :  0.715 
       Octanol/air (Koa) model:  0.126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.1189 E-12 cm3/molecule-sec
      Half-Life =     0.288 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.458 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1298
      Log Koc:  3.113 

 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 = 2.063 (BCF = 115.7)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.816E+004  hours   (3257 days)
    Half-Life from Model Lake : 8.528E+005  hours   (3.553E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              15.25  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.04  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       0.114           6.92         1000       
   Water     14.1            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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