ChemSpider 2D Image | (3-Bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone | C11H9BrN2O

(3-Bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone

  • Molecular FormulaC11H9BrN2O
  • Average mass265.106 Da
  • Monoisotopic mass263.989807 Da
  • ChemSpider ID3353239

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

(3-Bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone [ACD/IUPAC Name]
(3-Bromophényl)(1-méthyl-1H-imidazol-2-yl)méthanone [French] [ACD/IUPAC Name]
(3-Bromphenyl)(1-methyl-1H-imidazol-2-yl)methanon [German] [ACD/IUPAC Name]
Methanone, (3-bromophenyl)(1-methyl-1H-imidazol-2-yl)- [ACD/Index Name]
(3-bromophenyl)-(1-methylimidazol-2-yl)methanone
2-(3-bromobenzoyl)-1-methyl-1H-imidazole
2-(3-BROMOBENZOYL)-1-METHYLIMIDAZOLE
300849-76-7 [RN]
3-bromophenyl 1-methylimidazol-2-yl ketone
F0145-0023
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Enamine_000052 [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: 414.9±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.8±3.0 kJ/mol
    Flash Point: 204.7±29.3 °C
    Index of Refraction: 1.634
    Molar Refractivity: 63.4±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 2.36
    ACD/BCF (pH 5.5): 36.60
    ACD/KOC (pH 5.5): 456.84
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 36.90
    ACD/KOC (pH 7.4): 460.58
    Polar Surface Area: 35 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 47.5±7.0 dyne/cm
    Molar Volume: 177.1±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-006  (Modified Grain method)
    Subcooled liquid VP: 2.02E-005 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):  106.2
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1856.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.106E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.0528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2895  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2577
   Biowin6 (MITI Non-Linear Model):   0.1139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2080
 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):  0.00269 Pa (2.02E-005 mm Hg)
  Log Koa (Koawin est  ): 8.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00111 
       Octanol/air (Koa) model:  0.000233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0387 
       Mackay model           :  0.0818 
       Octanol/air (Koa) model:  0.0183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4706 E-12 cm3/molecule-sec
      Half-Life =     0.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.835 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  169.6
      Log Koc:  2.229 

 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 = 0.501 (BCF = 3.166)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.29E+004  hours   (3454 days)
    Half-Life from Model Lake : 9.045E+005  hours   (3.769E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.50  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       0.0745          7.67         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


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