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Search term: MF = 'C_{14}H_{9}BrN_{2}OS'
ChemSpider 2D Image | (2E)-3-(4-Bromo-2-thienyl)-N-(4-cyanophenyl)acrylamide | C14H9BrN2OS

(2E)-3-(4-Bromo-2-thienyl)-N-(4-cyanophenyl)acrylamide

  • Molecular FormulaC14H9BrN2OS
  • Average mass333.203 Da
  • Monoisotopic mass331.961884 Da
  • ChemSpider ID832455

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Brom-2-thienyl)-N-(4-cyanphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-3-(4-Bromo-2-thienyl)-N-(4-cyanophenyl)acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Bromo-2-thiényl)-N-(4-cyanophényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-bromo-2-thienyl)-N-(4-cyanophenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-bromo(2-thienyl))-N-(4-cyanophenyl)prop-2-enamide
(2E)-3-(4-bromothiophen-2-yl)-N-(4-cyanophenyl)prop-2-enamide

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

Density: 1.6±0.1 g/cm3
Boiling Point: 556.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.9±3.0 kJ/mol
Flash Point: 290.6±30.1 °C
Index of Refraction: 1.680
Molar Refractivity: 79.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 251.30
ACD/KOC (pH 5.5): 1818.30
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 251.29
ACD/KOC (pH 7.4): 1818.19
Polar Surface Area: 81 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 67.2±5.0 dyne/cm
Molar Volume: 210.3±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.28E-010  (Modified Grain method)
    Subcooled liquid VP: 5.36E-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):  2.018
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -10.904  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9957
   Biowin2 (Non-Linear Model)     :   0.9808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1902  (months      )
   Biowin4 (Primary Survey Model) :   3.3537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4514
 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):  7.15E-006 Pa (5.36E-008 mm Hg)
  Log Koa (Koawin est  ): 14.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.42 
       Octanol/air (Koa) model:  153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.9123 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  35.5723 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.900 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.608 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1543
      Log Koc:  3.188 

 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 = 2.296 (BCF = 197.8)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.504E+009  hours   (1.46E+008 days)
    Half-Life from Model Lake : 3.823E+010  hours   (1.593E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       3.38e-005       6.01         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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