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Search term: MF = 'C_{12}H_{9}BrN_{2}O_{2}'
ChemSpider 2D Image | Methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate | C12H9BrN2O2

Methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate

  • Molecular FormulaC12H9BrN2O2
  • Average mass293.116 Da
  • Monoisotopic mass291.984741 Da
  • ChemSpider ID17929258

More details:

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

1H-Indole-2-carboxylic acid, 3-bromo-1-(cyanomethyl)-, methyl ester [ACD/Index Name]
3-Bromo-1-(cyanométhyl)-1H-indole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
924869-15-8 [RN]
Methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate [ACD/IUPAC Name]
Methyl-3-brom-1-(cyanmethyl)-1H-indol-2-carboxylat [German] [ACD/IUPAC Name]
95%
EA-0841
methyl 3-bromo-1-(cyanomethyl)indole-2-carboxylate
methyl-3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate
methylbromocyanomethylindolecarboxylate
More...

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 443.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 221.9±25.9 °C
    Index of Refraction: 1.630
    Molar Refractivity: 68.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 2.50
    ACD/BCF (pH 5.5): 46.73
    ACD/KOC (pH 5.5): 545.40
    ACD/LogD (pH 7.4): 2.50
    ACD/BCF (pH 7.4): 46.73
    ACD/KOC (pH 7.4): 545.40
    Polar Surface Area: 55 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 50.0±7.0 dyne/cm
    Molar Volume: 191.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-007  (Modified Grain method)
    Subcooled liquid VP: 9.33E-006 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):  72.08
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  663.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.868E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -9.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9788
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4732  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5050
   Biowin6 (MITI Non-Linear Model):   0.3048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5726
 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):  0.00124 Pa (9.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.0668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0801 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8324 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.198 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.2
      Log Koc:  2.953 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.109 (BCF = 12.85)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.987E+007  hours   (2.078E+006 days)
    Half-Life from Model Lake :  5.44E+008  hours   (2.267E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.00019         14.4         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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