ChemSpider 2D Image | N-(3-Bromo-2-thienyl)acetamide | C6H6BrNOS

N-(3-Bromo-2-thienyl)acetamide

  • Molecular FormulaC6H6BrNOS
  • Average mass220.087 Da
  • Monoisotopic mass218.935333 Da
  • ChemSpider ID10532622

More details:

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

Acetamide, N-(3-bromo-2-thienyl)- [ACD/Index Name]
N-(3-Brom-2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-(3-Bromo-2-thienyl)acetamide [ACD/IUPAC Name]
N-(3-Bromo-2-thiényl)acétamide [French] [ACD/IUPAC Name]
25006-83-1 [RN]
MFCD16653330
N-(3-Bromothiophen-2-yl)acetamide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 358.6±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.4±3.0 kJ/mol
    Flash Point: 170.7±23.7 °C
    Index of Refraction: 1.647
    Molar Refractivity: 46.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 11.64
    ACD/KOC (pH 5.5): 201.68
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 11.64
    ACD/KOC (pH 7.4): 201.68
    Polar Surface Area: 57 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 128.2±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000201 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):  978.9
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5137.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.094E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.7103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5821  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3676
   Biowin6 (MITI Non-Linear Model):   0.2350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0022
 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):  0.0268 Pa (0.000201 mm Hg)
  Log Koa (Koawin est  ): 9.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000112 
       Octanol/air (Koa) model:  0.000289 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00403 
       Mackay model           :  0.00888 
       Octanol/air (Koa) model:  0.0226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2403 E-12 cm3/molecule-sec
      Half-Life =     3.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.611 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00645 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.16
      Log Koc:  1.534 

 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 = 0.694 (BCF = 4.939)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.482E+005  hours   (2.701E+004 days)
    Half-Life from Model Lake : 7.071E+006  hours   (2.946E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0138          79.2         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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