ChemSpider 2D Image | 1-(4-Bromophenyl)imidazole | C9H7BrN2

1-(4-Bromophenyl)imidazole

  • Molecular FormulaC9H7BrN2
  • Average mass223.069 Da
  • Monoisotopic mass221.979248 Da
  • ChemSpider ID2017290

More details:

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

1-(4-Bromophenyl)-1H-imidazole [ACD/IUPAC Name]
1-(4-Bromophényl)-1H-imidazole [French] [ACD/IUPAC Name]
1-(4-Bromophenyl)imidazole
1-(4-Bromphenyl)-1H-imidazol [German] [ACD/IUPAC Name]
10040-96-7 [RN]
1H-Imidazole, 1-(4-bromophenyl)- [ACD/Index Name]
(4-bromophenyl)imidazole
[10040-96-7] [RN]
1-(4-bromo-phenyl)-1h-imidazole
1-(4-Bromophenyl)-1H-imidazole|1-Bromo-4-(1H-imidazol-1-yl)benzene
More...

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

MFCD00060489 [DBID]
CCRIS 4693 [DBID]
ZINC02528151 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 323.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.3±3.0 kJ/mol
Flash Point: 149.4±23.2 °C
Index of Refraction: 1.640
Molar Refractivity: 53.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 31.52
ACD/KOC (pH 5.5): 363.44
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.46
ACD/KOC (pH 7.4): 558.66
Polar Surface Area: 18 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 47.5±7.0 dyne/cm
Molar Volume: 148.4±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000171 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):  159.9
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  450.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -6.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.363
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5310
   Biowin2 (Non-Linear Model)     :   0.1374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5702  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2728
   Biowin6 (MITI Non-Linear Model):   0.1721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 9.363
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000566 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.9709 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.472 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  594.9
      Log Koc:  2.774 

 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 = 1.389 (BCF = 24.47)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+005  hours   (6698 days)
    Half-Life from Model Lake : 1.754E+006  hours   (7.307E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       0.0379          6.94         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.186           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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