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Search term: MF = 'C_{7}H_{8}BrNO_{2}'
ChemSpider 2D Image | Methyl 5-bromo-1-methyl-1H-pyrrole-2-carboxylate | C7H8BrNO2

Methyl 5-bromo-1-methyl-1H-pyrrole-2-carboxylate

  • Molecular FormulaC7H8BrNO2
  • Average mass218.048 Da
  • Monoisotopic mass216.973831 Da
  • ChemSpider ID11371160

More details:

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

1196-07-2 [RN]
1H-Pyrrole-2-carboxylic acid, 5-bromo-1-methyl-, methyl ester [ACD/Index Name]
5-Bromo-1-méthyl-1H-pyrrole-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-bromo-1-methyl-1H-pyrrole-2-carboxylate [ACD/IUPAC Name]
Methyl-5-brom-1-methyl-1H-pyrrol-2-carboxylat [German] [ACD/IUPAC Name]
[1196-07-2] [RN]
7/2/1196
Methyl 5-Bromo-1-methylpyrrole-2-carboxylate
Methyl5-bromo-1-methyl-1H-pyrrole-2-carboxylate
METHYL-5-BROMO-1-METHYL-1H-PYRROLE-2-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 263.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.1±3.0 kJ/mol
    Flash Point: 112.9±21.8 °C
    Index of Refraction: 1.556
    Molar Refractivity: 45.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.04
    ACD/KOC (pH 5.5): 531.17
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.04
    ACD/KOC (pH 7.4): 531.17
    Polar Surface Area: 31 Å2
    Polarizability: 18.1±0.5 10-24cm3
    Surface Tension: 40.1±7.0 dyne/cm
    Molar Volume: 142.0±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Modified Grain method)
    Subcooled liquid VP: 0.0274 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):  512.8
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2043.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.448E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.842
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7076
   Biowin2 (Non-Linear Model)     :   0.9100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7215  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5912
   Biowin6 (MITI Non-Linear Model):   0.6126
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6579
 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):  3.65 Pa (0.0274 mm Hg)
  Log Koa (Koawin est  ): 6.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21E-007 
       Octanol/air (Koa) model:  1.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.97E-005 
       Mackay model           :  6.57E-005 
       Octanol/air (Koa) model:  0.000136 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6007 E-12 cm3/molecule-sec
      Half-Life =     0.473 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.77E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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 = 0.957 (BCF = 9.047)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1741  hours   (72.54 days)
    Half-Life from Model Lake : 1.912E+004  hours   (796.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.519           11.4         1000       
   Water     27.5            900          1000       
   Soil      71.8            1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 883 hr

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