ChemSpider 2D Image | 2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)benzamide | C11H12BrNO3S

2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)benzamide

  • Molecular FormulaC11H12BrNO3S
  • Average mass318.187 Da
  • Monoisotopic mass316.972107 Da
  • ChemSpider ID2183332

More details:

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

2-Brom-N-(1,1-dioxidotetrahydro-3-thiophenyl)benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-(1,1-dioxidotetrahydro-3-thiophenyl)benzamide [ACD/IUPAC Name]
2-Bromo-N-(1,1-dioxydotétrahydro-3-thiophényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
2-bromo-N-(1,1-dioxidotetrahydro-3-thienyl)benzamide
2-bromo-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
2-bromo-N-(1,1-dioxo-1??-thiolan-3-yl)benzamide
2-bromo-N-(1,1-dioxothiolan-3-yl)benzamide
303016-10-6 [RN]
MFCD02692949
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 555.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.5±28.7 °C
    Index of Refraction: 1.630
    Molar Refractivity: 68.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 2.46
    ACD/KOC (pH 5.5): 66.29
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.46
    ACD/KOC (pH 7.4): 66.28
    Polar Surface Area: 72 Å2
    Polarizability: 27.0±0.5 10-24cm3
    Surface Tension: 61.5±5.0 dyne/cm
    Molar Volume: 191.6±5.0 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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.87E-009  (Modified Grain method)
    Subcooled liquid VP: 3.35E-007 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):  1476
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -11.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.231
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6959
   Biowin2 (Non-Linear Model)     :   0.3784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1634
   Biowin6 (MITI Non-Linear Model):   0.0387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4341
 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):  4.47E-005 Pa (3.35E-007 mm Hg)
  Log Koa (Koawin est  ): 12.231
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0672 
       Octanol/air (Koa) model:  0.418 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.708 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.971 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6946 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.2
      Log Koc:  2.547 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.159E+009  hours   (3.4E+008 days)
    Half-Life from Model Lake : 8.901E+010  hours   (3.709E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       7.32e-006       9.62         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

    Click to predict properties on the Chemicalize site


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