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Search term: MF = 'C_{11}H_{10}BrN'
ChemSpider 2D Image | 1-(4-Bromo-3-methylphenyl)-1H-pyrrole | C11H10BrN

1-(4-Bromo-3-methylphenyl)-1H-pyrrole

  • Molecular FormulaC11H10BrN
  • Average mass236.108 Da
  • Monoisotopic mass234.999649 Da
  • ChemSpider ID3902528

More details:

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

1-(4-Brom-3-methylphenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1-(4-Bromo-3-methylphenyl)-1H-pyrrole [ACD/IUPAC Name]
1-(4-Bromo-3-méthylphényl)-1H-pyrrole [French] [ACD/IUPAC Name]
1H-Pyrrole, 1-(4-bromo-3-methylphenyl)- [ACD/Index Name]
383137-72-2 [RN]
1-(4-Bromo-3-methyl-phenyl)-1H-pyrrole
1-(4-bromo-3-methylphenyl)pyrrole
MFCD02665257 [MDL number]
QA-4687

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

ZINC01519689 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 307.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 139.7±25.9 °C
    Index of Refraction: 1.595
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 922.63
    ACD/KOC (pH 5.5): 4612.83
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 922.63
    ACD/KOC (pH 7.4): 4612.83
    Polar Surface Area: 5 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 39.8±7.0 dyne/cm
    Molar Volume: 175.1±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000364  (Modified Grain method)
    Subcooled liquid VP: 0.00137 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):  9.243
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-008  atm-m3/mole
   Group Method:   4.55E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.223E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -6.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5795
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2850  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2755
   Biowin6 (MITI Non-Linear Model):   0.1624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2037
 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):  0.183 Pa (0.00137 mm Hg)
  Log Koa (Koawin est  ): 10.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.00498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000593 
       Mackay model           :  0.00131 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.6705 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9074
      Log Koc:  3.958 

 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 = 2.442 (BCF = 276.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1979  hours   (82.45 days)
    Half-Life from Model Lake : 2.172E+004  hours   (904.8 days)

 Removal In Wastewater Treatment:
    Total removal:              33.86  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.49  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0936          2.28         1000       
   Water     16.7            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  4.76            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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