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Search term: MF = 'C_{11}H_{10}BrN'
ChemSpider 2D Image | 1-[3-(Bromomethyl)phenyl]-1H-pyrrole | C11H10BrN

1-[3-(Bromomethyl)phenyl]-1H-pyrrole

  • Molecular FormulaC11H10BrN
  • Average mass236.108 Da
  • Monoisotopic mass234.999649 Da
  • ChemSpider ID2056844

More details:

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

1-[3-(Brommethyl)phenyl]-1H-pyrrol [German] [ACD/IUPAC Name]
1-[3-(Bromomethyl)phenyl]-1H-pyrrole [ACD/IUPAC Name]
1-[3-(Bromométhyl)phényl]-1H-pyrrole [French] [ACD/IUPAC Name]
112596-36-8 [RN]
1H-Pyrrole, 1-[3-(bromomethyl)phenyl]- [ACD/Index Name]
MFCD03086141 [MDL number]
(R)-4-amino-3-phenylbutanoicacid
[112596-36-8] [RN]
[3-(bromomethyl)phenyl]pyrrole
1-(3-(Bromomethyl)phenyl)-1H-pyrrole
More...

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

CCRIS 4693 [DBID]
ZINC00158960 [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: 325.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 150.7±23.2 °C
    Index of Refraction: 1.593
    Molar Refractivity: 59.7±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.70
    ACD/BCF (pH 5.5): 383.86
    ACD/KOC (pH 5.5): 2462.36
    ACD/LogD (pH 7.4): 3.70
    ACD/BCF (pH 7.4): 383.86
    ACD/KOC (pH 7.4): 2462.36
    Polar Surface Area: 5 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 41.7±7.0 dyne/cm
    Molar Volume: 175.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000238  (Modified Grain method)
    Subcooled liquid VP: 0.000874 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):  27.07
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.731E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -6.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5890
   Biowin2 (Non-Linear Model)     :   0.0083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7063  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1165
   Biowin6 (MITI Non-Linear Model):   0.0178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4244
 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):  0.117 Pa (0.000874 mm Hg)
  Log Koa (Koawin est  ): 10.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-005 
       Octanol/air (Koa) model:  0.00485 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000929 
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  0.28 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7550 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 2.021 (BCF = 104.9)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+005  hours   (8946 days)
    Half-Life from Model Lake : 2.342E+006  hours   (9.76E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0235          2.26         1000       
   Water     13.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  1.02            8.1e+003     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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