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Search term: MF = 'C_{18}H_{14}BrNO'
ChemSpider 2D Image | (4-Bromophenyl)[4-(4-methylphenyl)-1H-pyrrol-3-yl]methanone | C18H14BrNO

(4-Bromophenyl)[4-(4-methylphenyl)-1H-pyrrol-3-yl]methanone

  • Molecular FormulaC18H14BrNO
  • Average mass340.214 Da
  • Monoisotopic mass339.025879 Da
  • ChemSpider ID2682936

More details:

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

(4-Bromophenyl)[4-(4-methylphenyl)-1H-pyrrol-3-yl]methanone [ACD/IUPAC Name]
(4-Bromophényl)[4-(4-méthylphényl)-1H-pyrrol-3-yl]méthanone [French] [ACD/IUPAC Name]
(4-Bromphenyl)[4-(4-methylphenyl)-1H-pyrrol-3-yl]methanon [German] [ACD/IUPAC Name]
478031-45-7 [RN]
Methanone, (4-bromophenyl)[4-(4-methylphenyl)-1H-pyrrol-3-yl]- [ACD/Index Name]
(4-BROMOPHENYL)(4-(4-METHYLPHENYL)-1H-PYRROL-3-YL)METHANONE
(4-bromophenyl)(4-(p-tolyl)-1H-pyrrol-3-yl)methanone
3-(4-bromobenzoyl)-4-(4-methylphenyl)-1H-pyrrole
MFCD00794474 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 536.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.3±3.0 kJ/mol
    Flash Point: 278.1±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.07
    ACD/LogD (pH 5.5): 5.01
    ACD/BCF (pH 5.5): 3760.61
    ACD/KOC (pH 5.5): 12611.41
    ACD/LogD (pH 7.4): 5.01
    ACD/BCF (pH 7.4): 3760.61
    ACD/KOC (pH 7.4): 12611.41
    Polar Surface Area: 33 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 243.6±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.56E-009  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  0.2404
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.77118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.222E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5367
   Biowin2 (Non-Linear Model)     :   0.0330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2140  (months      )
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1081
   Biowin6 (MITI Non-Linear Model):   0.0307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8819
 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):  4.31E-005 Pa (3.23E-007 mm Hg)
  Log Koa (Koawin est  ): 13.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0697 
       Octanol/air (Koa) model:  9.27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.716 
       Mackay model           :  0.848 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.6092 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.715 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.909E+004
      Log Koc:  4.772 

 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 = 2.490 (BCF = 309.3)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.818E+006  hours   (4.091E+005 days)
    Half-Life from Model Lake : 1.071E+008  hours   (4.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       0.00163         1.43         1000       
   Water     5.33            1.44e+003    1000       
   Soil      68.1            2.88e+003    1000       
   Sediment  26.6            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

    Click to predict properties on the Chemicalize site


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