ChemSpider 2D Image | 4-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-5-ethyl-2-thiophenecarboxamide | C14H13BrN2OS2

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

  • Molecular FormulaC14H13BrN2OS2
  • Average mass369.300 Da
  • Monoisotopic mass367.965271 Da
  • ChemSpider ID1663719

More details:

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

2-Thiophenecarboxamide, 4-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-5-ethyl- [ACD/Index Name]
4-Brom-N-(3-cyan-4,5-dimethyl-2-thienyl)-5-ethyl-2-thiophencarboxamid [German] [ACD/IUPAC Name]
4-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-5-ethyl-2-thiophenecarboxamide [ACD/IUPAC Name]
4-Bromo-N-(3-cyano-4,5-diméthyl-2-thiényl)-5-éthyl-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
4-Bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-5-ethylthiophene-2-carboxamide
(4-bromo-5-ethyl(2-thienyl))-N-(3-cyano-4,5-dimethyl(2-thienyl))carboxamide
4-Bromo-5-ethyl-thiophene-2-carboxylic acid (3-cyano-4,5-dimethyl-thiophen-2-yl)-amide
4-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)-5-ethylthiophene-2-carboxamide
777873-62-8 [RN]
MFCD06624737

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

ZINC02872547 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 442.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 70.0±3.0 kJ/mol
    Flash Point: 221.4±28.7 °C
    Index of Refraction: 1.650
    Molar Refractivity: 86.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.98
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1212.38
    ACD/KOC (pH 5.5): 5608.78
    ACD/LogD (pH 7.4): 4.36
    ACD/BCF (pH 7.4): 1212.34
    ACD/KOC (pH 7.4): 5608.59
    Polar Surface Area: 109 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 64.1±5.0 dyne/cm
    Molar Volume: 238.3±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) =  5.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.05578
       log Kow used: 5.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.060E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.46  (KowWin est)
  Log Kaw used:  -9.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1426
   Biowin2 (Non-Linear Model)     :   0.9943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8859  (months      )
   Biowin4 (Primary Survey Model) :   3.0961  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0144
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7721
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 15.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7460 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  914
      Log Koc:  2.961 

 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 = 3.505 (BCF = 3197)
       log Kow used: 5.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.537E+008  hours   (1.89E+007 days)
    Half-Life from Model Lake : 4.949E+009  hours   (2.062E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.76  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.01  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       0.000835        6.63         1000       
   Water     4.23            1.44e+003    1000       
   Soil      62.2            2.88e+003    1000       
   Sediment  33.5            1.3e+004     0          
     Persistence Time: 4.2e+003 hr

    Click to predict properties on the Chemicalize site


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