ChemSpider 2D Image | 2-(5-Bromo-2-thienyl)ethyl acetate | C8H9BrO2S

2-(5-Bromo-2-thienyl)ethyl acetate

  • Molecular FormulaC8H9BrO2S
  • Average mass249.125 Da
  • Monoisotopic mass247.950653 Da
  • ChemSpider ID555493

More details:

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

2-(5-Brom-2-thienyl)ethyl-acetat [German] [ACD/IUPAC Name]
2-(5-Bromo-2-thienyl)ethyl acetate [ACD/IUPAC Name]
2-Thiopheneethanol, 5-bromo-, acetate [ACD/Index Name]
Acétate de 2-(5-bromo-2-thiényl)éthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 289.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.9±3.0 kJ/mol
Flash Point: 128.8±23.2 °C
Index of Refraction: 1.557
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.08
ACD/KOC (pH 5.5): 1109.83
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.08
ACD/KOC (pH 7.4): 1109.83
Polar Surface Area: 55 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 164.4±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00118  (Modified Grain method)
    Subcooled liquid VP: 0.00383 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):  37.65
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  171.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.07E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.027E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -3.779  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7475
   Biowin2 (Non-Linear Model)     :   0.9206
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5780  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4952  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4921
   Biowin6 (MITI Non-Linear Model):   0.4617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6417
 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):  0.511 Pa (0.00383 mm Hg)
  Log Koa (Koawin est  ): 7.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87E-006 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000212 
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.000225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3380 E-12 cm3/molecule-sec
      Half-Life =     1.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.416 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000341 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  216.6
      Log Koc:  2.336 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.490E-001  L/mol-sec
  Kb Half-Life at pH 8:      53.837  days   
  Kb Half-Life at pH 7:       1.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.827 (BCF = 67.19)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.07E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      228.7  hours   (9.528 days)
    Half-Life from Model Lake :       2627  hours   (109.5 days)

 Removal In Wastewater Treatment:
    Total removal:               9.12  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.75  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.837           24.8         1000       
   Water     18.3            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.789           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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