ChemSpider 2D Image | Ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate | C9H8BrNO2S

Ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate

  • Molecular FormulaC9H8BrNO2S
  • Average mass274.134 Da
  • Monoisotopic mass272.945892 Da
  • ChemSpider ID10526893

More details:

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

2-Bromo-6H-thiéno[2,3-b]pyrrole-5-carboxylate d'éthyle [French] [ACD/IUPAC Name]
6H-Thieno[2,3-b]pyrrole-5-carboxylic acid, 2-bromo-, ethyl ester [ACD/Index Name]
Ethyl 2-bromo-6H-thieno[2,3-b]pyrrole-5-carboxylate [ACD/IUPAC Name]
Ethyl-2-brom-6H-thieno[2,3-b]pyrrol-5-carboxylat [German] [ACD/IUPAC Name]
91545-55-0 [RN]
ETHYL-2-BROMO-6H-THIENO[2,3-B]PYRROLE-5-CARBOXYLATE
MFCD09298322

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

Density: 1.7±0.1 g/cm3
Boiling Point: 398.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 195.0±26.5 °C
Index of Refraction: 1.677
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 401.42
ACD/KOC (pH 5.5): 2542.50
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 401.42
ACD/KOC (pH 7.4): 2542.50
Polar Surface Area: 70 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 161.9±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-006  (Modified Grain method)
    Subcooled liquid VP: 5.28E-005 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):  39.66
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  242.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.047E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -7.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.8202
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4734
   Biowin6 (MITI Non-Linear Model):   0.3207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7635
 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):  0.00704 Pa (5.28E-005 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000426 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4654 E-12 cm3/molecule-sec
      Half-Life =     4.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756
      Log Koc:  2.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.680 (BCF = 47.9)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.911E+005  hours   (2.463E+004 days)
    Half-Life from Model Lake : 6.448E+006  hours   (2.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0126          104          1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.35            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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