ChemSpider 2D Image | 3-(Bromoacetyl)thiophene | C6H5BrOS

3-(Bromoacetyl)thiophene

  • Molecular FormulaC6H5BrOS
  • Average mass205.072 Da
  • Monoisotopic mass203.924438 Da
  • ChemSpider ID2056697

More details:

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

1468-82-2 [RN]
2-Brom-1-(3-thienyl)ethanon [German] [ACD/IUPAC Name]
2-Bromo-1-(3-thienyl)-1-ethanone
2-Bromo-1-(3-thienyl)ethanone [ACD/IUPAC Name]
2-Bromo-1-(3-thiényl)éthanone [French] [ACD/IUPAC Name]
2-Bromo-1-(Thiophen-3-Yl)Ethan-1-One
2-bromo-1-(thiophen-3-yl)ethanone
3-(Bromoacetyl)thiophene
Ethanone, 2-bromo-1-(3-thienyl)- [ACD/Index Name]
[1468-82-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02677695 [DBID]
CCRIS 4693 [DBID]
ZINC00158757 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 247.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 103.5±20.4 °C
    Index of Refraction: 1.602
    Molar Refractivity: 42.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.97
    ACD/LogD (pH 5.5): 1.81
    ACD/BCF (pH 5.5): 13.98
    ACD/KOC (pH 5.5): 229.96
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 13.98
    ACD/KOC (pH 7.4): 229.96
    Polar Surface Area: 45 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 123.6±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00788  (Modified Grain method)
    Subcooled liquid VP: 0.0162 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):  1112
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4303.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.912E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6106
   Biowin2 (Non-Linear Model)     :   0.0082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3906
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5430
 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):  2.16 Pa (0.0162 mm Hg)
  Log Koa (Koawin est  ): 6.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-006 
       Octanol/air (Koa) model:  6.76E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-005 
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  5.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8836 E-12 cm3/molecule-sec
      Half-Life =     1.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.4
      Log Koc:  1.685 

 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 = -0.125 (BCF = 0.7494)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1367  hours   (56.96 days)
    Half-Life from Model Lake : 1.503E+004  hours   (626.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.03            28.9         1000       
   Water     32.1            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.0966          3.24e+003    0          
     Persistence Time: 442 hr

    Click to predict properties on the Chemicalize site


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