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Search term: MF = 'C_{14}H_{11}BrN_{2}OS'
ChemSpider 2D Image | 3-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide | C14H11BrN2OS

3-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide

  • Molecular FormulaC14H11BrN2OS
  • Average mass335.219 Da
  • Monoisotopic mass333.977539 Da
  • ChemSpider ID828480

More details:

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

3-Brom-N-(3-cyan-4,5-dimethyl-2-thienyl)benzamid [German] [ACD/IUPAC Name]
3-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)benzamide [ACD/IUPAC Name]
3-Bromo-N-(3-cyano-4,5-diméthyl-2-thiényl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)- [ACD/Index Name]
312928-79-3 [RN]
3-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)benzamide
3-Bromo-N-(3-cyano-4,5-dimethyl-thiophen-2-yl)-benzamide
AC1LIEYI
AGN-PC-0JYHX9
AKOS000477061
More...

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

EU-0051462 [DBID]
ZINC00557857 [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: 407.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.9±3.0 kJ/mol
    Flash Point: 200.1±28.7 °C
    Index of Refraction: 1.657
    Molar Refractivity: 79.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.44
    ACD/LogD (pH 5.5): 3.84
    ACD/BCF (pH 5.5): 490.58
    ACD/KOC (pH 5.5): 2935.03
    ACD/LogD (pH 7.4): 3.84
    ACD/BCF (pH 7.4): 490.57
    ACD/KOC (pH 7.4): 2934.97
    Polar Surface Area: 81 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 63.9±5.0 dyne/cm
    Molar Volume: 216.1±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-010  (Modified Grain method)
    Subcooled liquid VP: 6.6E-008 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):  0.485
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.357E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.496
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1041
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0361  (months      )
   Biowin4 (Primary Survey Model) :   3.2138  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1957
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8571
 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):  8.8E-006 Pa (6.6E-008 mm Hg)
  Log Koa (Koawin est  ): 14.496
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  76.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0814 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  527.7
      Log Koc:  2.722 

 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 = 2.844 (BCF = 697.6)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.447E+008  hours   (1.436E+007 days)
    Half-Life from Model Lake :  3.76E+009  hours   (1.567E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000258        7.32         1000       
   Water     7.45            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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