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Search term: MF = 'C_{14}H_{9}BrN_{2}OS'
ChemSpider 2D Image | (2E)-3-(5-Bromo-2-thienyl)-2-cyano-N-phenylacrylamide | C14H9BrN2OS

(2E)-3-(5-Bromo-2-thienyl)-2-cyano-N-phenylacrylamide

  • Molecular FormulaC14H9BrN2OS
  • Average mass333.203 Da
  • Monoisotopic mass331.961884 Da
  • ChemSpider ID765505

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(5-Brom-2-thienyl)-2-cyan-N-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-thienyl)-2-cyano-N-phenylacrylamide [ACD/IUPAC Name]
(2E)-3-(5-Bromo-2-thiényl)-2-cyano-N-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(5-bromo-2-thienyl)-2-cyano-N-phenyl-, (2E)- [ACD/Index Name]
(2E)-3-(5-BROMOTHIOPHEN-2-YL)-2-CYANO-N-PHENYLPROP-2-ENAMIDE
(E)-3-(5-BROMOTHIOPHEN-2-YL)-2-CYANO-N-PHENYLPROP-2-ENAMIDE

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

ZINC00445274 [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: 534.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.722
Molar Refractivity: 81.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 616.40
ACD/KOC (pH 5.5): 3456.08
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 616.11
ACD/KOC (pH 7.4): 3454.49
Polar Surface Area: 81 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 206.7±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  1.334
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.49 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiophenes
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -11.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.642
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1238
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2123  (months      )
   Biowin4 (Primary Survey Model) :   3.3586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1496
   Biowin6 (MITI Non-Linear Model):   0.0265
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2551
 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):  4.44E-006 Pa (3.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.642
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.676 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1645 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.458 (BCF = 287.2)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.52E+010  hours   (6.334E+008 days)
    Half-Life from Model Lake : 1.658E+011  hours   (6.91E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       1.24e-005       4.74         1000       
   Water     8.36            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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