ChemSpider 2D Image | Diethyl 5-bromo-3-methyl-1H-pyrrole-2,4-dicarboxylate | C11H14BrNO4

Diethyl 5-bromo-3-methyl-1H-pyrrole-2,4-dicarboxylate

  • Molecular FormulaC11H14BrNO4
  • Average mass304.137 Da
  • Monoisotopic mass303.010620 Da
  • ChemSpider ID197204

More details:

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

1H-Pyrrole-2,4-dicarboxylic acid, 5-bromo-3-methyl-, diethyl ester [ACD/Index Name]
5-Bromo-3-méthyl-1H-pyrrole-2,4-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-bromo-3-methyl-1H-pyrrole-2,4-dicarboxylate [ACD/IUPAC Name]
Diethyl-5-brom-3-methyl-1H-pyrrol-2,4-dicarboxylat [German] [ACD/IUPAC Name]
1H-PYRROLE-2,4-DICARBOXYLICACID, 5-BROMO-3-METHYL-, 2,4-DIETHYL ESTER
2,4-diethyl 5-bromo-3-methyl-1H-pyrrole-2,4-dicarboxylate
4458-69-9 [RN]
54305-97-4 [RN]

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

NSC121775 [DBID]
NSC17462 [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: 405.5±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 199.1±27.3 °C
Index of Refraction: 1.544
Molar Refractivity: 66.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.27
ACD/KOC (pH 5.5): 1179.44
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.27
ACD/KOC (pH 7.4): 1179.44
Polar Surface Area: 68 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 209.0±3.0 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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000165 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):  33.86
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  224.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.515E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -7.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8954
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6448  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8027
   Biowin6 (MITI Non-Linear Model):   0.7933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7009
 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):  0.022 Pa (0.000165 mm Hg)
  Log Koa (Koawin est  ): 10.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000136 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0049 
       Mackay model           :  0.0108 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6611 E-12 cm3/molecule-sec
      Half-Life =     1.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  187
      Log Koc:  2.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.586 (BCF = 38.54)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.497E+006  hours   (1.457E+005 days)
    Half-Life from Model Lake : 3.815E+007  hours   (1.589E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.00225         26.6         1000       
   Water     13              900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.276           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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