ChemSpider 2D Image | 1-(5-Bromo-3-thienyl)ethanone | C6H5BrOS

1-(5-Bromo-3-thienyl)ethanone

  • Molecular FormulaC6H5BrOS
  • Average mass205.072 Da
  • Monoisotopic mass203.924438 Da
  • ChemSpider ID10642128

More details:

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

1-(5-Brom-3-thienyl)ethanon [German] [ACD/IUPAC Name]
1-(5-Bromo-3-thienyl)ethanone [ACD/IUPAC Name]
1-(5-Bromo-3-thiényl)éthanone [French] [ACD/IUPAC Name]
1-(5-Bromothiophen-3-yl)ethanone
59227-67-7 [RN]
Ethanone, 1-(5-bromo-3-thienyl)- [ACD/Index Name]
[59227-67-7] [RN]
1-(2-bromo-thien-4-yl)ethanone
1-(5-bromothiophen-3-yl)ethan-1-one
3-Acetyl-5-bromothiophene
More...

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: 1.6±0.1 g/cm3
    Boiling Point: 258.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.6±3.0 kJ/mol
    Flash Point: 110.3±23.2 °C
    Index of Refraction: 1.584
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 35.72
    ACD/KOC (pH 5.5): 449.99
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 35.72
    ACD/KOC (pH 7.4): 449.99
    Polar Surface Area: 45 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 126.6±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  249.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0155  (Modified Grain method)
    Subcooled liquid VP: 0.0276 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):  379.5
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4447.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.102E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -4.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.442
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5464
   Biowin2 (Non-Linear Model)     :   0.1157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5875  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4034
   Biowin6 (MITI Non-Linear Model):   0.3102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1738
 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):  3.68 Pa (0.0276 mm Hg)
  Log Koa (Koawin est  ): 6.442
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.15E-007 
       Octanol/air (Koa) model:  6.79E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.94E-005 
       Mackay model           :  6.52E-005 
       Octanol/air (Koa) model:  5.43E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6307 E-12 cm3/molecule-sec
      Half-Life =     4.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.57
      Log Koc:  1.608 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.296 (BCF = 1.975)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      396.9  hours   (16.54 days)
    Half-Life from Model Lake :       4450  hours   (185.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.95            97.6         1000       
   Water     23.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  0.159           8.1e+003     0          
     Persistence Time: 959 hr

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