ChemSpider 2D Image | 1-(tert-Butyl) 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate | C11H14BrNO4

1-(tert-Butyl) 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate

  • Molecular FormulaC11H14BrNO4
  • Average mass304.137 Da
  • Monoisotopic mass303.010620 Da
  • ChemSpider ID9897263

More details:

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

1-(tert-Butyl) 2-methyl 4-bromo-1H-pyrrole-1,2-dicarboxylate
156237-78-4 [RN]
1H-Pyrrole-1,2-dicarboxylic acid, 4-bromo-, 1-(1,1-dimethylethyl) 2-methyl ester [ACD/Index Name]
2-Methyl 1-(2-methyl-2-propanyl) 4-bromo-1H-pyrrole-1,2-dicarboxylate [ACD/IUPAC Name]
2-Methyl-1-(2-methyl-2-propanyl)-4-brom-1H-pyrrol-1,2-dicarboxylat [German] [ACD/IUPAC Name]
4-Bromo-1H-pyrrole-1,2-dicarboxylate de 2-méthyle et de 1-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
[156237-78-4] [RN]
1-(tert-butyl )2-methyl 4-bromo-1h-pyrrole-1,2-dicarboxylate
1-(tert-Butyl)2-methyl4-bromo-1H-pyrrole-1,2-dicarboxylate
1-O-tert-butyl 2-O-methyl 4-bromopyrrole-1,2-dicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 349.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.4±3.0 kJ/mol
    Flash Point: 165.3±28.7 °C
    Index of Refraction: 1.533
    Molar Refractivity: 66.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 99.15
    ACD/KOC (pH 5.5): 934.48
    ACD/LogD (pH 7.4): 2.93
    ACD/BCF (pH 7.4): 99.15
    ACD/KOC (pH 7.4): 934.48
    Polar Surface Area: 58 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 39.5±7.0 dyne/cm
    Molar Volume: 214.0±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) =  2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00054  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  47.05
       log Kow used: 2.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3018.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.593E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.80  (KowWin est)
  Log Kaw used:  -5.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4827
   Biowin2 (Non-Linear Model)     :   0.3471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4035
   Biowin6 (MITI Non-Linear Model):   0.1695
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1646
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 8.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  4.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.00348 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.9665 E-12 cm3/molecule-sec
      Half-Life =     0.466 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.3
      Log Koc:  2.231 

 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 = 1.457 (BCF = 28.65)
       log Kow used: 2.80 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.177E+004  hours   (490.2 days)
    Half-Life from Model Lake : 1.285E+005  hours   (5354 days)

 Removal In Wastewater Treatment:
    Total removal:               4.31  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.20  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       0.274           11.2         1000       
   Water     17.8            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.264           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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